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2,3-Butanedione-oxime

admin 6月 7th, 2024 News

2,3-butanedione-oxime structural formula

Structural formula

Business number	018Z
Molecular formula	C4H7NO2
Molecular weight	101.11
label	BDM, Biacetyl monoxime, Diacetyl monoxime, 2,3-Butanedione oxime, diacetyl oxime, Methyl oxime ethyl ketone, Dimethylethylenedione monooxime, Reagent

Numbering system

CAS number:57-71-6

MDL number:MFCD00002116

EINECS number:200-348-5

RTECS number:EK3150000

BRN number:605582

PubChem number:24277826

Physical property data

1. Properties: White to light yellow crystalline powder.

2. Density (g/mL, 25/4?): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 74? (76?)

5. Boiling point (ºC, normal pressure): 185-186

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water , easily soluble in ethanol; ether and chloroform.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LC50: 51mg/kg 2. Other multiple dose toxicity: rat abdominal cavity TDLo: 6850mg/kg/23D-I

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 25.36

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K): 224.8

4. Surface tension (dyne/cm): 32.7

5. Polarizability (10^-24cm³): 10.05

CalculateAcademic data

1. Reference value for calculation of hydrophobic parameters (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 49.7

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 106

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond positions Number of stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

with Ni²⁺ Pd²⁺ Co²⁺ ReO₄^{– etc. form a light yellow or orange complex, which is easily extracted by chloroform.}

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

2. The equipment in the production workshop must be sealed and the workshop must be well ventilated.

3. Packed in iron drums lined with plastic bags, placed in a cool and ventilated place to prevent heat and sunlight.

Synthesis method

1. Obtained from the reaction of methyl ethyl ketone and ethyl nitrite. Add methyl ethyl ketone and hydrochloric acid to the reaction pot, and immediately introduce ethyl nitrite gas. Keep the reaction at 40-55°C until the gas is exhausted. The ethanol generated by the reaction is evaporated under reduced pressure, and the distillation is stopped at 90°C to obtain diacetyl monooxime. The yield is 82-87%.

2.Mix methyl ethyl ketone and concentrated hydrochloric acid, heat to 40°C, introduce gaseous ethyl nitrite for reaction, and control the temperature at 40~ 45?:

After the reaction is completed, heat and steam out the fraction below 90°C (ethanol generated by the reaction), and the residue is crude diacetyl monooxime. Neutralize the crude product with concentrated ammonia until the pH value is 6 to 7, then dilute it with 1/2 of its volume of water, and distill away the ethanol until the distillate cannot burn. ,
Switch to superheated steam distillation, add an appropriate amount of refined salt to the collected diacetyl monooxime distillate, cool to below 0°C to precipitate crystals, filter, spin dry, then recrystallize with water, and dry to obtain the pure product.

Purpose

1. Pharmaceutical intermediates. Analytical reagents.

2.Used for qualitative inspection Ni²⁺ and Ni²⁺, Co2+, Pt⁴⁺ and Pd²⁺ are also used for photometric determination of urea and ureide.

2-Methyl-2-propanethiol

admin 6月 7th, 2024 News

2-Methyl-2-propanethiol structural formula

Structural formula

Business number	01JZ
Molecular formula	C4H10S
Molecular weight	90.20
label	tert-butyl mercaptan, tert-butyl mercaptan, tert-butyl mercaptan

Numbering system

CAS number:75-66-1

MDL number:MFCD00004857

EINECS number:200-890-2

RTECS number:TZ7660000

BRN number:505947

PubChem number:24852052

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (?): -0.5^[2]

3. Boiling point (?): 62~65^[3]

4. Relative density (water=1): 0.80^[4]

5. Relative vapor density (air=1): 3.1^[5]

6. Saturated vapor pressure (kPa): 19.0 (20?)^[6]

7. Critical pressure (MPa): 4.06^[7]

8. Octanol/water partition coefficient: 2.14^[8]

9. Flash point (?): -26 (CC) ^[9]

10. Solubility: slightly soluble in water , miscible in ethanol, ether, soluble in heptane, etc. ^[10]

Toxicological data

1. Acute toxicity^[11]

LD50: 4729mg/kg (rat oral)

LC50 : 22200ppm (rat inhalation, 4h); 16500ppm (mice inhalation, 4h)

2. Irritation ^[12] Rabbit eye 84mg, causing irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 28.44

2. Molar volume (cm³/mol): 108.6

3. Isotonic specific volume (90.2K ): 238.2

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³)?11.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, acids, acid anhydrides, acid chlorides, alkali metals

3. Conditions to avoid contact^[16] Heating

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen sulfide

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkali metals, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the reaction of sulfo-tert-butane and zinc sulfide in alcohol.

Purpose

Used as an organic synthesis intermediate to prepare synthetic rubber. ^[20]

Triethylborane

admin 6月 7th, 2024 News

Triethylborane structural formula

Structural formula

Business number	02CX
Molecular formula	C6H15B
Molecular weight	97.99
label	Ethylboron, Triethylboron, Triethylborane solution in tetrahydrofuran, Triethylboron, Boron triethyl, Boron ethyl, (C2h5)3b, Borane,triethyl-, Borethyl, triethyl-boran

Numbering system

CAS number:97-94-9

MDL number:MFCD00009022

EINECS number:202-620-9

RTECS number:ED2100000

BRN number:1731462

PubChem number:24855572

Physical property data

1. Properties: colorless, transparent fuming liquid.

2. Density (g/mL, 25?): 0.865

3. Relative vapor density (g/mL, air=1): 5.0

4. Melting point (ºC): -93

5. Boiling point (ºC, normal pressure): 95

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.380

8. Flash point (ºC): -35.6

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 21.1ºC): Not determined

12. Saturated vapor pressure (kPa, 20ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in ethanol and ether.

Toxicological data

1. Acute toxicity:

Rat oral LD50: 235mg/kg;

Rat inhalation LC50: 700ppm/4H;

Rat Peritoneal cavity LD50: 22700?g/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 33.27

2. Molar volume (cm³/mol): 149.5

3. Isotonic specific volume (90.2K ): 307.7

4. Surface tension (dyne/cm): 17.9

5. Polarizability (10-24cm3): 13.19

Compute chemical data

1. Hydrophobic ginsengReference value for numerical calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms :7

8. Surface charge: 0

9. Complexity: 25.7

10. Number of isotope atoms: 0

11 .Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

It can spontaneously ignite in the air and burn to produce a characteristic green flame. Triethylboron readily undergoes auto-oxidation through free radical reactions in the presence of oxygen.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30?. Relative humidity remains below 75%. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, food chemicals, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. In a 1-liter three-necked flask equipped with a mercury-sealed stirrer, reflux cooler, dropping funnel and air guide, put 72 grams (3.0 grams atoms) of magnesium chips and 250 ml of anhydrous water. Butyl ether. Under nitrogen protection, slowly add 500 ml of anhydrous butyl ether solution containing 327 g (3.0 mol) of ethane to prepare Grignard reagent. The reaction started very violently, so the flask must be immersed in a cold water bath to cool, and then 400 ml of butyl ether solution containing 61 g (0.9 mol) boron trifluoride was added dropwise within 4 hours. Afterwards, heat at 70°C for 2 hours. (After the reaction is completed, replace the condenser with a ground glass stopper, and the unsealed stirrer with a short fractionator. . Such changes in the apparatus should be carried out quickly with a rapid nitrogen flow to avoid exposure of the mixture to air). Directly distill the reaction mixture and collect the fractions at 94—97°C to obtain 65 grams (74%) of crude triethylboron.
During purification, the crude product can be reacted with slightly passed ammonia to form a complex. After this complex is evaporated under high vacuum, it reacts with a slight excess of dry hydrogen to free triethylboron. Redistilled and collected in cold hydrazine at -40°C.

Purpose

1. Used in organic synthesis, mixed with triethylaluminum and used as a two-component igniter in rocket propulsion systems.

2. Selective aldol condensation reaction. a-alkylation of ketones.

3. The greatest use of triethylboron is as a free radical initiator. It can not only initiate reactions at low temperatures (–78 ^oC), but can also be used for free radical reactions. Brings good stereoselectivity. At the same time, triethylboron can also be used in non-radical reactions, such as promoting the three-component Michael-aldol condensation allylation reaction of palladium-catalyzed methylene compounds, ammonia and inactive allyl alcohol.

As a free radical initiator, triethylboron can be used for the enantioselective synthesis of the natural product butyrolactone (Formula 1)^[1]. The reaction begins with Lewis-induced radical addition, leading to the final product.

Triethylboron combined with oxygen It can also realize the addition reaction of intramolecular alkane radicals to aldehydes and ketones without the participation of tin. For example, ?-iodoaldehyde can effectively undergo intramolecular formation under the induction of 10 times triethylboron. Ring reaction (Formula 2) ^[2], ?-iodoketone can also obtain the ring-forming product in high yield under 20 times of triethylboron induction (Formula 3 ).

Triethylboron can also be used In the hydroindiumation reaction of alkynes and alkenes (Formula 4)^[3]. The alkenyl indium produced by the reaction can undergo a one-step cross-coupling reaction with halogenated aromatic hydrocarbons or other electrophiles.

Triethylboron can also be substituted Metal reagents realize the tandem Michael-aldol reaction and synthesize ?-alkyl-?-hydroxyketone derivatives (Formula 5) with high yields^[4].

Reactive submersible ions catalyzed by palladium reagents In the allylation reaction between methyl compounds and inactive allyl alcohol, triethylboron can play a very good role in promoting the C-O bond of allyl alcohol (formula 6)^[5].

Chemical Selection in Free Radical Control In the three-component addition reaction of THF free radicals with aldehydes and imines, triethylboron can selectively obtain the addition product of THF to aldehydes (Formula 7)^[6].

Articles posted by: admin

2,3-Butanedione-oxime

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

CalculateAcademic data

Properties and stability

Storage method

Synthesis method

Purpose

2-Methyl-2-propanethiol

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

Triethylborane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT