1-amino-1-cyclopentacarboxylic acid

1-amino-1-cyclopentacarboxylic acid structural formula

Structural formula

Business number 015H
Molecular formula C6H11NO2
Molecular weight 129.16
label

1-amino-1-cyclopentanecarboxylic acid,

cycloleucine,

1-Aminocyclopentanecarboxylic acid,

1-Aminocyclopentanecarboxylic acid,

Aminocyclopentacid

Numbering system

CAS number:52-52-8

MDL number:MFCD00001381

EINECS number:200-144-6

RTECS number:GY2625000

BRN number:636626

PubChem number:24846087

Physical property data

1. Properties: white crystal.

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

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

4. Melting point (ºC): 328-329

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): 1.68mPa

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

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

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

19. Solubility: Soluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 32.62

2. Molar volume (cm3/mol): 106.9

3. Isotonic specific volume (90.2K ): 288.8

4. Surface tension (dyne/cm): 53.2

5. Polarizability (10-24cm3): 12.93

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 127

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principle?Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Should be stored sealed in a cool, dry place.

Synthesis method

None yet

Purpose

For biochemical research. The hydrochloride salt of this product has antitumor and antimalarial effects.

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3,4-Dimethylaniline

3,4-dimethylaniline structural formula

Structural formula

Business number 029G
Molecular formula C8H11N
Molecular weight 121
label

4-amino-o-xylene,

1-amino-3,4-dimethylbenzene,

4-Amino-o-xylene,

3,4-Dimethylaniline,

1-Amino-3,4-dimethylbenzene,

Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-64-7

MDL number:MFCD00007810

EINECS number:202-437-4

RTECS number:ZE9450000

BRN number:507414

PubChem number:24847724

Physical property data

1. Properties: The pure product is flake or columnar crystal, colorless to light reddish brown oily liquid.

2. Density (g/mL, 18?): 1.076

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

4. Melting point (ºC): 49~51

5. Boiling point (ºC, normal pressure): 226

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 98

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

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

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

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

19. Solubility: Slightly soluble in water, chloroform, soluble in petroleum ether, ether, alcohol.

Toxicological data

1. Acute toxicity: rat oral LD50: 812mg/kg; mouse oral LD50: 707mg/kg; wild bird oral LD50: 5600?g/kg;

2. Mutagenicity Properties: Microbial Salmonella Typhimurium Mutations: 5 ?mol/plate.

Ecological data

COD (Chemical Oxygen Demand): 30 This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. Since it is alkaline, special attention should be paid to plants. Special attention should also be paid to vegetables, soil and water organisms.

Molecular structure data

1. Molar refractive index: 40.13

2. Molar volume (cm3/mol): 124.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 37.9

5. Polarizability (10-24cm3): 15.91

Compute chemical data

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

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 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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. Avoid contact with strong oxidants, strong acids, acid anhydrides, acid chlorides, and halogens.

2. The oral LD50 of this product in mice is 707~812mg/kg. Oral ingestion and skin inhalation can cause poisoning.

3. Found in oriental tobacco leaves.

4. Highly toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acids, acid anhydrides, acid chlorides, and halogens, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills. Packed in 50kg iron drum. Store in a cool, ventilated warehouse, away from fire and heat sources, and away from direct sunlight. Store and transport separately from edible raw materials.

Synthesis method

1. 2-Chloromethyl-4-nitrotoluene is produced by chloromethylation of p-nitrotoluene with dichloromethyl ether, with a yield of 95%; then catalyze it with a nickel catalyst, and heat it at 35-30°C , hydrogenation at 3.5-4MPa produces 3,4-dimethylaniline. Another method is to use 3,4-dimethylacetophenone as raw material. It reacts with hydroxylamine hydrochloride and polyphosphoric acid successively, and finally hydrolyzes to obtain 3,4-dimethylaniline.

2. The preparation method is as follows It is produced by chloromethylation of p-nitrotoluene as raw material, followed by hydrogenation, reduction and dechlorination. Add dichloromethyl ether, p-nitrotoluene, and chlorosulfonic acid into the reaction kettle, stir and react at 15 to 20°C, then hydrolyze, filter, and wash the filter cake to obtain 2-chloromethyl-4-nitrotoluene. Dissolve 2-chloromethyl-4-nitrotoluene in ethanol and add nickel to the reactor. First, nitrogen gas is introduced to replace the air in the reactor, and then hydrogen gas is introduced. Control the temperature to 35-50°C and the pressure to 3.4-3.9 MPa. After the hydrogen is completed, ethanol is recovered by distillation, sodium hydroxide is added to alkalize, and the finished product is obtained by steam distillation.
3,4-dimethylaniline can also be prepared from o-xylene and starting materials.
Dissolve o-xylene in carbon disulfide, add anhydrous aluminum trichloride as a catalyst, and then add acetyl chloride dropwise. After the dropwise addition, react at 90°C for 30 minutes, then add hydrochloric acid, pour into ice water, and divide The aqueous solution was extracted with diethyl ether. The extract was washed with water, dried, evaporated to remove the diethyl ether, and distilled under reduced pressure to obtain 3,4-dimethylacetophenone. Then add 3,4-dimethylacetophenone to the mixture of hydroxylamine hydrochloride, water, potassium acetate, and methanol at a temperature of 40°C, then reflux in a water bath for 2 hours, pour into water, stir, cool, and precipitate Crystallize, filter, wash with water, and recrystallize with petroleum ether to obtain 2-(3,4-dimethylphenyl)acetoxime. Then heat the oximide and polyphosphoric acid in a water bath for 5 to 10 minutes to start to exotherm. Keep it at 120°C for 15 minutes. Recrystallize it from dilute ethanol to obtain acetyl 3,4-dimethylaniline. Then reflux with sulfuric acid and ethanol for 1.5 hours. Concentrate to half, add alkali to make it alkaline, extract with ether, dry, and evaporate the ether to obtain the finished product.

3. Tobacco: OR, 18.

Purpose

1. Used as dye intermediates and in organic synthesis.

2. Used as an intermediate for the pesticide pendimethalin and an intermediate for pharmaceutical vitamin B2.

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2-Bromo-2-nitro-1,3-propanediol

2-Bromo-2-nitro-1,3-propanediol structural formula

Structural formula

Business number 015G
Molecular formula C3H6BrNO4
Molecular weight 199.99
label

Bronopropanol,

Mixed with cotton alcohol,

Blobol,

Pilebao,

Bronopol propylene glycol,

Bronopol wettable powder,

bacteriostatic alcohol,

bronopol,

Brobol,

Bubol,

Bronocot, Bronopolu, Bronotak,

Fungicide

Numbering system

CAS number:52-51-7

MDL number:MFCD00007390

EINECS number:200-143-0

RTECS number:TY3385000

BRN number:1705868

PubChem number:24850626

Physical property data

1. Properties: The pure product is a yellow-brown solid. What precipitates from the mixed solution of ethyl acetate and chloroform is white crystal, odorless and tasteless.

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

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

4. Melting point (ºC): 130

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): 1.68×10-3

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

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

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

19. Solubility: Insoluble in petroleum, slightly soluble in chloroform, acetone and benzene, soluble in water, ethanol and ethyl acetate

Toxicological data

LD50 (mg/kg): acute oral administration in rats is 180-400, in mice is 270-400, and in dogs is 250. Dabai is an acute percutaneous disease of more than 1,600.

Ecological data

None yet

Molecular structure data

1.  Molar refractive index: 32.73

2. Molar volume (cm3/mol): 99.0

3. Isotonic specific volume (90.2K): 290.7

4. Surface tension (dyne/cm): 74.1

5. Polarizability (10-24cm3): 12.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 86.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 107

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

When the aqueous solution is alkaline, it will decompose slowly and cannot be used with certain metals such as aluminum. It is moderately irritating to rabbit skin and mildly irritating to eyes. Animal tests show no teratogenic, carcinogenic or mutagenic effects.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

Obtained from the reaction of nitromethane with formaldehyde and bromine. There are two operating processes. (1) Add nitromethane, 30% formaldehyde, calcium chloride and sodium hydroxide to the reaction device in a molar ratio of 1:2:2:2, stir, and add bromine and dichloroethane dropwise below 0°C to prepare the mixture. The solution. After the addition is completed in 1 hour, the amount of bromine used is equimolar to that of nitromethane. Separate the dichloroethane layer and evaporate the dichloroethane. Obtain white solid (crude product). The aqueous layer of the reactant was extracted with diethyl ether, and the diethyl ether in the diethyl ether extract was evaporated to obtain a part of the crude product. Combine the crude products and recrystallize them with diethyl ether to obtain the pure product. (2) First prepare 2-nitro-1,3-propanediol, add nitromethane and 30% formaldehyde solution to the reflux reaction device in a molar ratio of 1:2, then add 2% potassium carbonate, heat to reflux for 1 hour, cool and precipitate crystals . Extract with ether, dry, and evaporate the ether to obtain 2-nitro-1,3-propanediol. Then dissolve it in methanol, add 20% sodium methoxide methanol solution, stir at 20°C, and precipitate sodium 2-nitro-1,3-propanedioxide. Filter out the sodium salt and suspend it in dry diethyl ether. Bromination: Add bromine dropwise to the diethyl ether suspension of sodium 2-nitro-1,3-propanediol below 0°C, and stir for 10 minutes after the drops are completed. Filter and evaporate the ether to obtain 2-bromo-2-nitro-1,3-propanediol.

Put measured amounts of nitromethane, formaldehyde, water and ethanol into the reaction kettle, add 40% liquid caustic soda dropwise under cooling, when solids precipitate, then Add a certain amount of bromine dropwise, stir after addition, evaporate part of the water and ethanol under reduced pressure, and obtain bronopol after cooling, crystallization, filtration, and drying. The yield is ?70% and the content is about 93%.

Purpose

1. Cosmetic preservatives are added during the processing of cosmetics such as shampoos, balms and creams. The bactericidal concentration in cosmetics is 0.01%-0.02%. It can also be used in detergents, fabric treatment agents, etc.

2.Bactericide. It can effectively prevent and control a variety of plant pathogenic bacteria. Treatment of cotton seeds can prevent and control cotton black arm disease and bacterial blight caused by Xanthomonas angularis and has no phytotoxicity to cotton. It can also be used for rice bakanae disease. The recommended concentration is 800~1000 mg/L.

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