17?-estradiol

17?-estradiol structural formula

Structural formula

Business number 0193
Molecular formula C18H24O2
Molecular weight 272.38
label

1,3,5(10)estratriene-3,17?-diol,

1,3,5(10)-Estratriene-3,17?-diol,

3,17?-Dihydroxy-1,3,5(10)-estratriene

Numbering system

CAS number:57-91-0

MDL number:MFCD00064144

EINECS number:200-354-8

RTECS number:KG3750000

BRN number:None

PubChem number:24894682

Physical property data

1. Character: Hemihydrate is Needle crystal(80%Ethanol).


2. Density ( g/mL,25/4?) ?1.04


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


4. Melting point ( ºC): 220~223?


5. Boiling point ( ºC,Normal pressure): Undetermined


6. Boiling point ( ºC, 1.33Pa? :Undetermined


7. Refractive Index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical rotation (º): +53°?56°(c=0.9, dioxane Ring)


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


11. Vapor pressure (kPa,25ºC): Undetermined


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


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


14. Critical temperature (ºC): Undetermined


15. Critical Pressure (KPa): Undetermined


16. Oil and water (octanol/Logarial value of the partition coefficient for water: undetermined


17. Explosion limit (%,V/V): Not OK


18. Lower explosion limit (%,V/V): Not OK


19. Solubility: soluble in ethanol , acetone and alkaline aqueous solution, 1gSoluble in greater than100mlBoiling benzene, slightly soluble in ether and chloroform, insoluble in water and dilute acid.


Toxicological data

1, Carcinogenicity: Guinea pig intramuscular TDLo: 3mg/kg
2, mutagenicity: DNA‘s EN-US>inhibitionTEST system: human cells not otherwise specified: 100mg/L

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 79..50


2. Molar volume (m3/mol??232.6


3. isotonic specific volume (90.2K):615.4


4. Surface Tension (dyne/cm):48.9


5. Polarizability?10-24cm3):31.51


Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 382

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 5

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

None

Storage method

None

Synthesis method

Punica granatum L. from the family Pomegranate(Punica granatum L.).

Purpose

Treatment of functional uterine bleeding, primary amenorrhea, menopausal syndrome, etc.

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dimethyldichlorosilane

Dimethyldichlorosilane structural formula

Structural formula

Business number 01K3
Molecular formula C2H6Cl2Si
Molecular weight 129.06
label

Dichlorodimethylsilane,

dimethyl silicon dichloride,

Dimethyldichlorosilane,

dimethyldichlorosilane,

Dimethyldichlorosilane,

DMDCS,

Dow Corning® product Z-1219,

Elemental organic compounds

Numbering system

CAS number:75-78-5

MDL number:MFCD00000491

EINECS number:200-901-0

RTECS number:VV3150000

BRN number:605287

PubChem number:24867582

Physical property data

1. Characteristics: colorless fuming liquid with pungent odor. [1]

2. Melting point (?): <-70[2]

3. Boiling point (?) : 70.5[3]

4. Relative density (water = 1): 1.07[4]

5. Relative Vapor density (air=1): 4.45[5]

6. Saturated vapor pressure (kPa): 14.5 (20?)[6]

7. Critical pressure (MPa): 3.49[7]

8. Octanol/water partition coefficient: 2.24[8]

9. Flash point (?): -9 (CC); -16 (OC) [9]

10. Ignition Temperature (?): 398.9[10]

11. Explosion limit (%): 9.5[11]

12 .Lower explosion limit (%): 3.4[12]

13. Solubility: soluble in benzene and ether. [13]

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 20mg/24H; severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 5 mg/24H; Severity of reaction: Severe.

2. Acute toxicity:

Rat oral LD50: 5660?L/kg; mouse inhalation LC50: 930ppm/4H; rat intraperitoneal LDLo: 10mg/kg; small Rat inhalation LC50: 300mg/m3/2H;

3. Acute toxicity[14] LC50: 4910mg /m3(rat inhalation, 4h)

4. Irritation [15]

Rabbit transdermal: 20mg (24h), moderate irritation.

Rabbit eye: 5mg (24h), severe irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 29.73

2. Molar volume (cm3/mol): 120

3. Isotonic specific volume (90.2K ): 247.7

4. Surface tension (dyne/cm): 18.1

5. Polarizability (10-24cm3): 11.78 p>

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 30.6

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. This product is highly toxic. Irritating to respiratory tract and skin. After long-term exposure, symptoms such as nasal mucosa atrophy or bronchitis may occur. In addition, there are symptoms such as headache, drowsiness, weakness, and chest pain. Hydrogen chloride is released when it comes in contact with water, which is also irritating and corrosive, so special attention should be paid during operation. Rinse with plenty of water after contact with skin and eyes, equipment should be sealed, and operators should wear protective gear.

2. Stability[16] Stable

3. Incompatible substances[17] Strong oxidants, acids, alcohols, amines, strong bases

4. Conditions to avoid contact[18] Humid air, heat

5. Polymerization hazard[19] No polymerization

6. Decomposition products [20] Silicon oxide, hydrogen chloride

Storage method

Storage Precautions[21] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37?. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkalis, alcohols, 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) The direct method is now used in industry. During production, copper or copper salt is used as a catalyst to directly react methyl chloride with silicon powder at about 300°C. This is a complex heterogeneous reaction. The reaction mixture mainly contains dimethyldichlorosilane (75%), Monomethyltrichlorosilane (20-30%), trimethylmonochlorosilane (5%) and methyldichlorosilane; the boiling points of these components are 70°C, 66.4°C, 57.9°C and 41°C respectively , using an emulsification tower for separation. If necessary, its composition can be adjusted by changing operating conditions.

(2) Grignard reagent method After long-term efforts, F.S. Kipping and his collaborators synthesized a large number of organosilicon compounds using the Grignard reagent method. Its characteristics are: the product has fewer components, can be used to prepare mixed hydrocarbyl silanes, can produce metal salts by-product, and can connect the same organic groups such as alkyl groups, alkenyl groups, aryl groups, etc. to silicon atoms to form monomers. The disadvantages are: it requires the use of flammable ether or other solvents, which not only consumes a lot of money, but is also flammable and explosive, making the production unsafe; the process steps are many and complex; the raw materials silicon tetrachloride and Grignard reagent are expensive and costly, and are not suitable For large-scale industrial production.

(3) Condensation method (substitution method) A method in which chlorosilane (mainly hydrogen-containing chlorosilane) reacts with hydrocarbons or halogenated hydrocarbons, and is condensed under high temperature or under the action of a catalyst to generate organochlorosilane. , also known as heat shrinkage method. Thinking of the condensation process as a process in which hydrogen or chlorine on the silane is replaced by a hydrocarbon group, the condensation method can also be called a substitution method.

(4) Disproportionation (redistribution) method refers to the method of using a certain catalyst to redistribute the substituents in silane to generate new organohalosilanes, so it is also called the redistribution method. Its outstanding advantage is that it can solve the imbalance problem in monomer production, realize comprehensive utilization and reduce production costs.

Purpose

1. Used in the manufacture of dimethyl silicone oil, silicone rubber and silicone resin.

2. Used as an intermediate in the manufacture of silicone resin. [22]

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2-furanmethanethiol

2-furanmethylthiol structural formula

Structural formula

Business number 02D3
Molecular formula C5H6OS
Molecular weight 114.07
label

furfuryl mercaptan,

2-Thiofuranmethanol,

coffee aldehyde,

Furfuryl mercaptan,

2-thio furan methanol,

Coffee aldehydes,

artificial flavors

Numbering system

CAS number:98-02-2

MDL number:MFCD00003254

EINECS number:202-628-2

RTECS number:LU2100000

BRN number:383594

PubChem number:24871755

Physical property data

1. Properties: colorless and transparent liquid with a very unpleasant odor.

2. Density (g/mL, 25?): 1.139

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 155

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (n20/D): 1.5329

8. Flash point (ºC): 45

9. Specific rotation (º): Undetermined

p>

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

11. Vapor pressure (mmHg, 55ºC): Not determined

12. Saturated vapor pressure (kPa, 25 ºC): 0 not determined

13. Heat of combustion (KJ/mol): not determined

14. Critical temperature (ºC): not 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in a variety of organic matter It is stable in solvents and dilute alkali solutions, and easily polymerizes in the presence of inorganic acids.

Toxicological data

1. Acute toxicity: mouse peritoneal cavity LD50: 100mg/kg; 2. Other multiple dose toxicity: rat oral TDLo: 2730 mg/kg/13W-C; 3. Reproductive toxicity: male rats 42 days before mating Oral TDLo: 1260 mg/kgSEX/DURATION;

Ecological data

Water hazard class 1 (German Regulation) (self-assessment via list) The substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 31.36

2. Molar volume (cm3/mol): 102.5

3.   Isotonic specific volume (90.2K): 249.9

4. Surface tension (dyne/cm): 35.2

5. Dielectric constant:

6. Even Polar distance (10-24cm3):

7. Polarizability: 12.43

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 13.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 56

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants, reducing agents, alkalis, and alkali metals.

After dilution, it has the aroma of coffee and caramel, and when it is strong, it has an unpleasant sulfur-like smell. It is insoluble in water, soluble in a variety of organic solvents and dilute alkali solutions, and has stable properties. It is easy to polymerize in the presence of inorganic acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents, alkalis, and food chemicals, and avoid mixed storage. It should not be stored for a long time to avoid deterioration. 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

Heat furfuryl alcohol, thiourea and 48% hydrobromic acid to reflux, add sodium hydroxide aqueous solution, acidify the aqueous layer after separation, extract and combine the ether layers with ether, dry and distill to obtain the desired product.

Purpose

Raw materials for preparing coffee and baking aroma. The dosage for candies and baked goods is 2×10-6. Dosage of soft drinks, iced foods, and frostings (5×10-7) ~ (7.8×10-7). The dosage of jelly and pudding is 10-7. Product quality: content ?99%.

It is used to prepare coffee, chocolate and other flavors and is an important edible spice. In the spice industry, this product can also be used to synthesize other spices containing furfuryl sulfur groups.

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