BDMAEE – Page 161

4,4′,4”-Trihydroxytrimethylbenzene

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	067U
Molecular formula	C19H16O3
Molecular weight	292.33
label	4,4′,4”-methylenetriphenol

Numbering system

CAS number:603-44-1

MDL number:None

EINECS number:210-040-2

RTECS number:None

BRN number:None

PubChem number:24853626

Physical property data

None

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:85.61

2, Molar volume (m³/mol):227.9

3, Isotonic specific volume (90.2K ):636.2

4, Surface tension (dyne/ cm):60.6

5、 Polarizability (10^-24cm³): 33.93

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 4

6. Topological molecule polar surface area 60.7

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 269

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

Amyl hexanoate

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05JY
Molecular formula	C11H22O2
Molecular weight	186.29
label	n-Amyl n-hexanoate, n-Amyl hexanoate, Hexanoic acid amyl ester, Amyl hexanoate, artificial flavors

Numbering system

CAS number:540-07-8

MDL number:MFCD00027281

EINECS number:208-732-4

RTECS number:MO8421700

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.8612

3. Relative density (20℃, 4℃): 0.8676¹⁵

4. Melting point (ºC): -47

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

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

7. Refractive index (n/D25): 1.4202

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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: Soluble in ethanol , ether and acetone, insoluble in water.

Toxicological data

Acute toxicity: Rat oral LD50: >5gm/kg, no detailed instructions except lethal dose; rabbit dermal LD50: >5gm/kg, no detailed instructions except lethal dose.

Ecological data

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

Molecular structure data

1. Molar refractive index: 54.78

2. Molar volume (cm³/mol): 213.5

3. Isotonic specific volume (90.2K ): 494.5

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10^-24cm³): 21.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors:2

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 121

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 position Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications. It will not decompose and avoid contact with oxides.

Colorless liquid. It has the fruity aroma of ripe fruit, is mellow and sweet, but has a spicy taste, and is found in a variety of foods.

Storage method

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

Synthesis method

1. Use n-hexanoic acid and amyl alcohol to catalyze esterification in the presence of p-toluene sulfon and acid. During the reaction, benzene is added as a water entrainer to obtain it through azeotropic reflux dehydration and condensation.

2.Prepared by reacting n-hexanoic acid and pentanol in the presence of p-toluenesulfonic acid.

Purpose

1. Formulate fruity flavors such as pineapple, mango, banana and other fruity flavors to sweeten and modify the aroma of wine. It can also serve as an auxiliary solvent in the application of daily chemical fragrances.

2.Used in the formulation of edible and daily chemical fragrances. Used to prepare fruity flavors, such as pineapple, mango, banana and other fruity flavors.

2-Fluoro-5-nitroaniline

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04HK
Molecular formula	C6H5FN2O2
Molecular weight	156.11
label	FC6H3(NO2)NH2

Numbering system

CAS number:369-36-8

MDL number:MFCD00007652

EINECS number:206-720-3

RTECS number:None

BRN number:2803491

PubChem number:24870709

Physical property data

一 , physical property data

Traits ：Light yellow powder

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 97-100

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 37.02

2. Molar volume (m³/mol）：107.7

3. isotonic specific volume (90.2K):295.7

4. Surface Tension (dyne/cm):56.7

5. Polarization Rate（10 ^-24cm³):14.67

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: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 71.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 159

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

None

Storage method

None

Synthesis method

None

Purpose

None

5,8-dihydroxy-1,4-naphthoquinone

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	0519
Molecular formula	C10H6O4
Molecular weight	190.16
label	Naxi, 1,4-dihydroxynaphthoquinone, 5,8-Dihydroxy-1,4-naphthalenedione, Naphthazarin

Numbering system

CAS number:475-38-7

MDL number:MFCD00001685

EINECS number:207-495-4

RTECS number:QL7970000

BRN number:880561

PubChem number:24851613

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):220-230

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 optical rotation (º): Undetermined

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

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

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. Oil and water (octanol/Water) logarithmic value of the partition coefficient: undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Mutagenicity data: microbial organismsTESTSystemic mutation: bacteria–Salmonella Typhimurium:100ug/Tablet

Ecological data

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

Molecular structure data

1、 Molar refractive index:46.66

2、 Molar Volume（m³/mol)：119.4

3、 Isotonic specific volume (90.2K): 360.9

4、 Surface tension（dyne/cm)：83.5

5、 Polarizability(10^-24cm³）：18.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 6

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 277

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

Use and store according to specifications, will not decompose, and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

None

Purpose

None

dimethyl disulfide

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	06RJ
Molecular formula	C2H6S2
Molecular weight	94
label	dimethane disulfide, dimethyl disulfide, Disulfide methane, Methyl disulfide, 2,3-Dithiabutane, Dimethyl disulphide

Numbering system

CAS number:624-92-0

MDL number:MFCD00008561

EINECS number:210-871-0

RTECS number:JO1927500

BRN number:1730824

PubChem number:24870743

Physical property data

1. Properties: light yellow transparent liquid, easily volatile, with sulfide odor.

2. Density (g/mL, 25/4℃): 1.0625

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

4. Melting point (ºC): -85

5. Boiling point (ºC, normal pressure): 109.7

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

7. Refractive index (n/20/D): 1.5260

8. Flash point (ºC): 24

9. Specific rotation (º) : Undetermined

10. Autoignition point or ignition temperature (ºC): 300

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

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

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

14. Critical temperature (ºC): Undetermined

p>

15. Critical pressure (KPa): Undetermined

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

17. Explosion upper limit (%, V/V): 1.1

18. Lower explosion limit (%, V/V): 1.6

19. Solubility: insoluble in water, soluble in ethanol and ether , miscible with acetic acid.

Toxicological data

1. Acute toxicity: Rat (inhalation) LC50: 15,850μg/m3/2H

Mouse (inhalation) LC50: 12,300μg/m3/2H

Species unknown (Not reported) LD50: 138 mg/kg

Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. It is also toxic to fish and plankton in the water. Do not discharge materials into the surrounding environment without government permission. To waterThe organic matter in � is poisonous.

Molecular structure data

1. Molar refractive index: 27.30

2. Molar volume (cm³/mol): 89.4

3. Isotonic specific volume (90.2K ): 213.0

4. Surface tension (dyne/cm): 32.1

5. Polarizability (10^-24cm³): 10.82

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 50.6

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 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. Stay away from oxides, reducing agents, and alkalis.

2. Light yellow transparent liquid. There is a stench. Insoluble in water, miscible with ethanol, ether and acetic acid.

3. Exists in flue-cured tobacco leaves and smoke.

Storage method

Store in an airtight container in a cool, dry place. The storage area must be locked and the keys must be given to the technical experts and their assistants. Avoid moisture and humidity. Keep away from oxidizing agents, reducing agents, and do not store together with strong alkalis.

Synthesis method

1. Dimethyl disulfide is synthesized industrially using the dimethyl sulfate method. Put the solid sodium sulfide and water into the reaction kettle, heat it, and control the temperature at 50~60°C to dissolve the sodium sulfide, then add moles of sulfur in batches, keep it warm for 1 hour, cool to 45°C, and start adding dimethyl sulfate dropwise. Keep the reaction temperature between 40 and 45°C. After adding, keep the temperature for 1 hour to steam out the product dimethyl disulfide.

2. Tobacco: FC, 40.

Purpose

It is used in the synthesis of organophosphorus pesticide fenthion, the intermediate p-methylthioresorphenol of fenthionate, and the intermediate p-methylthiophenol of thiopyrophate. It can also be used as a purifying agent for solvents and catalysts.

Angelica sinensis acid

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05A6
Molecular formula	C30H48O3
Molecular weight	456.70
label	Oleanolic acid, Angelica sinensis is sour, Oleanolic acid, broad spectrum antibacterial drugs

Numbering system

CAS number:508-02-1

MDL number:MFCD00064914

EINECS number:208-081-6

RTECS number:None

BRN number:None

PubChem number:24898021

Physical property data

1. Properties: White crystalline powder

2. Melting point (ºC): 310

3. Boiling point (ºC, normal pressure): 554

4. Specific optical rotation (º): [α] 20D is 83.3°

5. Heat of combustion (KJ/mol): 95.9

6. Solubility: Almost insoluble In water, slightly soluble in ethanol and chloroform.

Toxicological data

Acute toxicity: rat intravenous LD50: >2gm/kg, no detailed instructions except lethal dose;

Rat intraperitoneal LD50: >2gm/kg, no detailed instructions except lethal dose ;

Mouse oral LC50: >2gm/kg, no details except lethal dose;

Mouse intraperitoneal LC50: 1500mg/kg, no details except lethal dose illustrate.

Ecological data

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

Molecular structure data

1. Molar refractive index: 133.57

2. Molar volume (cm³/mol): 414.9

3. Isotonic specific volume (90.2K ): 1077.0

4. Surface tension (dyne/cm): 45.4

5. Polarizability (10^-24cm³): 52.95

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 7.5

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:

6. Topological molecular polar surface area (TPSA): 57.5

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 885

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 8

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

Use and store according to specifications. It will not decompose and avoid contact with oxides.

Storage method

Brown glass bottle with light-sealed packaging. Store at low temperature and dry place.

Synthesis method

1 Alcohol extraction method

Cut 100g of wood root bark into small pieces or filaments, add 500ml of 70% ethanol and reflux for extraction three times, about 3 hours each time, combine the alcohol extracts; then distill and recover Most of the ethanol, then add sulfuric acid to make the concentration 15%, reflux for 2 hours, let it cool and then filter. Wash the filter cake with water 3 times, boil it with 3% NaOH solution 2 times, boil it once with water, and filter after each boiling time. The crude gray sodium salt product can be obtained. Add about 8 times the amount of more than 85% ethanol and 0.5% activated carbon to the crude product, reflux for 40 minutes, filter, adjust the filtrate to pH=3~4 with HCl, leave it overnight, filter, wash the filter cake with distilled water until there is no chloride ion, and dry it. Premium oleanolic acid.

2 Water extraction method

Crush the root bark and decoct it with water three times for about 1 hour each time. Combine the water decoctions and concentrate them into a thin paste. Then add concentrated sulfuric acid and stir continuously to make the concentration reach 20%. Heat for about 1 hour. After cooling, add water to dilute and filter. After washing the filter cake with water, boil it twice with 3% NaOH solution and once with water. Filter after each boiling time. , to obtain crude sodium salt. Add about 8 times the amount of more than 85% ethanol and 0.5% activated carbon to the crude product, reflux for 40 minutes, filter, adjust the filtrate to pH=3~4 with HCl, leave it overnight, filter, wash the filter cake with distilled water until there is no chloride ion, and dry it. Get this product.

Purpose

1. Oleanolic acid is a broad-spectrum antibacterial drug that is clinically used to treat bronchitis, pneumonia, acute tonsillitis, periodontitis, bacillary dysentery, acute gastroenteritis, and urinary system infections. In addition, it is also used clinically to treat acute hepatitis.

1-Chloro-2-iodotetrafluoroethane

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04RV
Molecular formula	C3F4l2
Molecular weight	262.37
label	Trifluoromethanesulfonyl chloride, Trifluoromethanesulfonyl chloride, TRIFLUOROMETHANESULFONYL CHLORIDE, TRIFLUOROMETHANESULPHONYL CHLORIDE, TRIFLYL CHLORIDE, PFC-MSC, Methanesulfonyl chloride, trifluoro-, TRIFLUOROMETHANESULFONYL CHLORIDE, 99+%, Trifluoromethanesulfonylchloride,98%, Trifluoromathanesulfonyl chloride

Numbering system

CAS number:421-83-0

MDL number:MFCD00007451

EINECS number:207-009-0

RTECS number:None

BRN number:1812016

PubChem number:24850102

Physical property data

一 , physical property data

Traits ：Liquid

Density (g/mL,25/4℃): 1.583

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 29-32

Boiling point (ºC, 5.2 kPa): Not available

Refraction Rate: 1.3444

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

2. Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:20.68

2、 Molar volume（m³/mol)：93.8

3、 Isotonic specific volume (90.2K):217.1

4、 Surface tension（dyne/cm)：28.6

5、 Polarizability(10^-24cm³）：8.20

Compute chemical data

1.Hydrophobic parameters� Calculation reference value (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 42.5

7. Number of heavy atoms :8

8. Surface charge: 0

9. Complexity: 161

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

None

Storage method

Seal with argon and store in a dry place at 4°C.

Synthesis method

None

Purpose

Under the catalysis of ruthenium complex catalyst, aromatic hydrocarbons and alkenes are trifluoromethylated.

α,α’-Dilaurin

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05JX
Molecular formula	C27H52O5
Molecular weight	456.70
label	1,3-Dilaurin, Glycerol alpha,alpha’-Dilaurate, 1,3-Dilaurin

Numbering system

CAS number:539-93-5

MDL number:None

EINECS number:208-731-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):5

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

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa,55.1ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility:Undetermined

Toxicological data

None

Ecological data

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

Molecular structure data

1. Molar refractive index: 132.17

2. Molar volume (m³/mol）：479.0

3. isotonic specific volume (90.2K):1169.9

4. Surface Tension (dyne/cm):35.5

5. Polarizability（10^-24cm³):52.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 9.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 26

5. Number of tautomers: None

6. Topological molecule polar surface area 72.8

7. Number of heavy atoms: 32

8. Surface charge: 0

9. Complexity: 386

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

-20°C stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

2-pyridinemethanol

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05YY
Molecular formula	C6H7NO
Molecular weight	109.13
label	2-(hydroxymethyl)pyridine, 2-Hydroxymethylpyridine, Pyridine-2-methanol, pyridinemethanol, 2-(hydroxymethyl)pyridine, 2-hydroxymethyl-pyridine, pyridine-2-methanol, pyridine methanol, Pyridine

Numbering system

CAS number:586-98-1

MDL number:MFCD00006348

EINECS number:209-592-7

RTECS number:UT4689000

BRN number:107849

PubChem number:24898786

Physical property data

1. Physical property data

1. Properties: slightly yellow clear liquid

2. Boiling point (ºC): 112-113

Toxicological data

Acute toxicity:

Classification-related LD/LC50 values:

Oral LD50 750mg/kg(bwd)

1gm/kg(qal)

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 30.79

2. Molar volume (cm³/mol): 96.4

3. Isotonic specific volume (90.2K ): 254.9

4. Surface tension (dyne/cm): 48.7

5. Polarizability (10-24cm3): 12.20

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 33.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 65.5

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

Stability and reactivity:

Materials to avoid: oxides, moisture, humidity.

Products to be decomposed: carbon monoxide and carbon dioxide, nitrogen oxides.

Storage method

Storage:

Seal the secret device and store the secretKeep it in its main container and place it in a cool, dry place.

Synthesis method

None

Purpose

None

glycolithocholic acid

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	0518
Molecular formula	C26H43NO6
Molecular weight	465.64
label	glycocholic acid, 3α,7α,12α-trihydroxy-5β-cholestane-24-carboxylic acid-24-glycinamide, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholestan-24-yl]glycine, Cholylglycine, 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide, N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)-glycine

Numbering system

CAS number:475-31-0

MDL number:MFCD06408004

EINECS number:207-494-9

RTECS number:None

BRN number:2955826

PubChem number:24895107

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): Not OK

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC):128

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 optical rotation (º): Undetermined

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

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

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. Oil and water ( Octanol/Logarithmic value of partition coefficient for water: undetermined

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

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

19. Solubility: slightly soluble in water

Toxicological data

None

Ecological data

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

Molecular structure data

1, Molar refractive index: 124.13

2、 Molar Volume（m³/mol)：383.7

3、 Isotonic specific volume (90.2K):1034.5

4、 Surface tension（dyne/cm）：52.7

5、 Polarizability(10^-24cm³）：49.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 2

6. Topological molecule polar surface area 127

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 759

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 11

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

Can be produced from bile or bile acid.

Purpose

Intermediate of dehydrocholic acid.