BDMAEE – Page 131

1,2-Dichlorobutane

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	06H6
Molecular formula	C4H8Cl2
Molecular weight	127.01
label	C2H5CH(Cl)CH2Cl

Numbering system

CAS number:616-21-7

MDL number:MFCD00013676

EINECS number:210-469-5

RTECS number:None

BRN number:1731376

PubChem number:24846699

Physical property data

1. Boiling point (ºC, normal pressure): 124.0°C0.1 mm Hg(lit.)

2. Density: 1.112 g/mL at 25 °C(lit.

3. Refractive index:n20/D 1.445(lit.)

4. Flash point (ºC): 80 °F

5 . Relative density (20℃, 4℃): 1.1171

6. Relative density (25℃, 4℃): 1.1116

7. Refractive index at room temperature (n²⁰): 1.4450

8. Refractive index at room temperature (n²⁵): 1.4425

Toxicological data

None yet

Ecological data

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: 30.23

2. Molar volume (cm³/mol): 117.7

3. Isotonic specific volume (90.2K ): 265.5

4. Surface tension (dyne/cm): 25.9

5. Polarizability (10^-24cm³): 11.98

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

The product may not decompose under normal temperature and pressure.

Storage method

Seal the secret container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Tetramethyl-p-phenylenediamine dihydrochloride

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	070E
Molecular formula	C10H18Cl2N2
Molecular weight	237.17
label	N,N,N’,N’-Tetramethyl-1,4-phenylenediamine dihydrochloride, N,N,N’,N’-tetramethyl-p-phenylenediamine hydrochloride, N,N,N’,N’-Tetramethyl-1,4-phenylenediamine dihydrochloride, Wurster’s reagent, C6H4[N(CH3)2]2·2HCl, p-Aminodiethylaniline dihydrochloride, N,N-Diethyl-p-phenylendiamine dihydrochloride, Biochemical reagents

Numbering system

CAS number:637-01-4

MDL number:MFCD00012482

EINECS number:211-274-8

RTECS number:None

BRN number:7442241

PubChem number:24888749

Physical property data

1. Properties: White lens powder.

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

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

4. Melting point (ºC): 223-225

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): 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

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 and ethanol, insoluble in Ether.

Toxicological data

None yet

Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water 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: 54.87

2. Molar volume (cm³/mol): 165.4

3. Isotonic ratioCapacity (90.2K): 411.3

4. Surface tension (dyne/cm): 38.2

5. Polarizability (10^-24cm³): 21.75

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 108

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: 3

Properties and stability

1. Stay away from oxides.

2. Toxic and harmful when inhaled, taken orally or in contact with skin.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

1. Microbial test reagent, used for the classification of positive reactions of aerobic microorganisms cytochrome oxidase.

2. Color film developer.

4-Fluoro-1-naphthoic acid

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05U7
Molecular formula	C11H7FO2
Molecular weight	190.17
label	aromatic compounds

Numbering system

CAS number:573-03-5

MDL number:MFCD00004011

EINECS number:209-346-9

RTECS number:None

BRN number:2257292

PubChem number:24857199

Physical property data

1. Physical property data

1. Melting point (℃): 224-227

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

General remarks

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

5. Molecular property data:

1. Molar refractive index: 51.01

2. Molar volume (cm³/mol): 140.2

3. Isotonic specific volume (90.2K): 380.3

4. Surface tension (dyne/cm): 54.0

5. Polarizability (10^-24cm³): 20.22

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 229

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.

Products to be decomposed: carbon monoxide and carbon dioxide, hydrogen fluoride.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Dimethyl 2,3-pyridinedicarboxylate

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	068K
Molecular formula	C9H9NO4
Molecular weight	195.17
label	None yet

Numbering system

CAS number:605-38-9

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Melting point (℃):58-60

Toxicological data

None yet

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:47.89

2, Molar volume (m³/mol):158.4

3, Isotonic specific volume (90.2K ):411.1

4, Surface tension (dyne/ cm): 45.3

5, Polarizability (10^-24cm³):18.98

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 65.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 229

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 yet

Purpose

None yet

Ding Fuming

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	079L
Molecular formula	C6H15N5
Molecular weight	157.22
label	Buformine, hypoglycemic drugs

Numbering system

CAS number:692-13-7

MDL number:None

EINECS number:211-726-4

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:.

2. Density (g/mL,25/4℃):

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

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure):

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

7. Refractive index: Undetermined

8. Flashpoint (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/Log value of partition coefficient (water): undetermined

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

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

19. Solubility:.

Toxicological data

1, acute toxicity: Mouse (oral) LD50: 300 mg/kg
Mouse (peritoneal) LD50: 140 mg/kg
Guinea pig (subcutaneous)LD50： 18 mg/kg
Since the LD50 of table salt is 3,000 mg/kg, BPA is The degree of acute toxicity is the same as that of table salt.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 41.86

2. Molar volume(m³/mol）：127.9

3. isotonic ratio(90.2K）：339.4

4. Surface Tension（dyne/cm)：49.5

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 16.59

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 1

p>

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 103

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 156

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

hypoglycemic drugs.

1-Bromo-4-(trifluoromethylthio)benzene

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	049M
Molecular formula	C7H4BrF3S
Molecular weight	257.07
label	1-Bromo-4-(trifluoromethylthio)benzene, p-Trifluoromethylthiobenzene bromide, 1-BROMO-4-(TRIFLUOROMETHYLTHIO)BENZENE, 4-(TRIFLUOROMETHYLTHIO)BROMOBENZENE, 4-BROMOPHENYL TRIFLUOROMETHYL SULFIDE, 4-BROMOPHENYL TRIFLUOROMETHYL SULPHIDE, P-BROMOPHENYL TRIFLUORO METHYLULFIDE, 4-Bromophenyl trifluoromethyl sulphide 97%, 4-Bromophenyltrifluorom

Numbering system

CAS number:333-47-1

MDL number:MFCD00040840

EINECS number:000-000-0

RTECS number:None

BRN number:2361926

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.710

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

Melting point (ºC): Not available

Boiling point (ºC, often Press): 199-200

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.5130

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 Sex: 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: 47.47

2. Molar Volume (m³/mol）：149.6

3. isotonic specific volume (90.2K):370.8

4. Surface Tension (dyne/cm):37.6

5. Polarizability(10^-24cm³):18.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 140

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,2,3,3-Tetrafluoro1,4-butanediol

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SH
Molecular formula	C4H6O2F4
Molecular weight	162.08
label	Tetrafluorobutanediol, 2,2,3,3-Tetrafluoro-1,4-butanediol, 1,4-DIHYDROXY-2,2,3,3-TETRAFLUOROBUTANE, 2,2,3,3-TETRAFLUOROBUTANE-1,4-DIOL, 2,2,3,3-TETRAFLUORO-1,4-BUTANEDIOL, 2,2,3,3-Tetrafluorobutane-1,4-diol 97%, 2,2,3,3-Tetrafluorobutane-1,4-diol97%

Numbering system

CAS number:425-61-6

MDL number:MFCD00042375

EINECS number:000-000-0

RTECS number:None

BRN number:1745847

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): 85-87

Boiling point (ºC, normal pressure): 110-112

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 110-112

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

��Physical 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:24.23

2、 Molar volume（m³/mol)：111.4

3、 Isotonic specific volume (90.2K):252.9

4、 Surface tension（dyne/cm)：26.5

5、 Polarizability(10^-24cm³）：9.60

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: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 99.8

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Boron trifluoride-acetic acid complex

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04JK
Molecular formula	C4H8BF3O4
Molecular weight	187.91
label	BF3·2CH3COOH

Numbering system

CAS number:373-61-5

MDL number:MFCD00036359

EINECS number:206-768-5

RTECS number:None

BRN number:3686177

PubChem number:24849687

Physical property data

Toxicological data

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

None yet

Compute chemical data

None yet

Properties and stability

None yet

Storage method

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

Synthesis method

None yet

Purpose

Organic synthesis. Polymerization catalyst.

Isoamylthiol

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05KR
Molecular formula	C5H12S
Molecular weight	104.21
label	3-Methyl-1-butanethiol, Isoamyl mercaptan, Isoamyl mercaptan, 2-Methyl-4-butanethiol, 3-Methylbutanethiol, 3-Methyl-1-butanethiol, 2-Methyl-4-butanethiol, 3-Methylbutanethiol, alcohol solvent

Numbering system

CAS number:541-31-1

MDL number:MFCD00004899

EINECS number:208-774-3

RTECS number:None

BRN number:635659

PubChem ID:None

Physical property data

1. Properties: water white to light yellow liquid with unpleasant odor. ^[1]

2. Melting point (℃): -169^[2]

3. Boiling point (℃): 117~120^[3]

4. Relative density (water=1): 0.84^[4]

5. Relative vapor density (air = 1): 1.1^[5]

6. Octanol/water partition coefficient: 2.67^[6]

7. Flash point (℃): 18 (OC) ^[7]

8. Solubility: Insoluble in water, soluble in ethanol. ^[8]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

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: 33.06

2. Molar volume (cm³/mol): 125.4

3. Isotonic specific volume (90.2K ): 280.3

4. Surface tension (dyne/cm): 24.8

5. Polarizability (10^-24cm³): 13.10

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 6

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^[9] Stable

2. Incompatible substances^[10] Alkalis, strong oxidants, alkali metals

3. AvoidContact conditions^[11] Heating

4. Polymerization hazard^[12] No polymerization p>

5. Decomposition products^[13] Hydrogen sulfide

Storage method

Storage Precautions^[14]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and alkali metals, 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

Purpose

Organic compounds used in the synthesis of sulfur. ^[15]

2-Hydroxyanthraquinone

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	068J
Molecular formula	C14H8O3
Molecular weight	224.21
label	2-hydroxy-9,10-anthracenedione, 2-Hydroxy-9,10-anthracenedione

Numbering system

CAS number:605-32-3

MDL number:None

EINECS number:210-085-8

RTECS number:CB7250000

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Character: yellow needle or flake crystal

2. Melting point (℃):306℃

3. Solubility:Soluble in ethanol, ether and hot acetic acid. Insoluble in cold water. Soluble in ammonium hydroxide and alkali to form a reddish-yellow liquid. Soluble in concentrated sulfuric acid to form a reddish-brown liquid

Toxicological data

None yet

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:60.55

2, Molar volume (m³/mol):157.4

3, Isotonic specific volume (90.2K):450.0

4, Surface tension (dyne/cm):66.6

5, Polarizability (10^-24cm³ ):24.00

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 54.4

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 349

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. Basic properties

Sublimable. Can produce water-soluble barium salts.

Storage method

Storage:

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

Synthesis method

2. Introduction to production methods

Mainly composed of anthraquinone-2-Sulfonate or2-Chloranthraquinone is obtained by hydrolysis. It can also be obtained from the roots of the plant Umbelliferae.

Purpose

3. Purpose

For manufacturing2-Methoxy,2-Ethoxy,2-Phenoxyanthraquinone or alizarin and other intermediates, dyes and other fine chemical products.