1 – Page 7 – BDMAEE

1,1,2,2-Tetrafluoroethyl methyl ether

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SL
Molecular formula	C3H4OF4
Molecular weight	132.06
label	1,1,2,2-tetrafluoroethyl methyl ether, 1,1,2,2-Tetrafluoroethyl methyl ether, 1,1,2,2-TETRAFLUOROETHYL METHYL ETHER, 1,1,2,2-TETRAFLUORO-1-METHOXYETHANE, METHYL 1,1,2,2-TETRAFLUOROETHYL ETHER, Methyl 1,1,2,2-tetrafluoroethyl ether 98%, Methyl1,1,2,2-tetrafluoroethylether98%, 1,1,2,2-Tetrafluoro-3-oxabutane

Numbering system

CAS number:425-88-7

MDL number:MFCD00042106

EINECS number:207-039-4

RTECS number:None

BRN number:1737755

PubChem number:24856874

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.294

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

Melting point (ºC): -107

Boiling point (ºC, normal pressure): 36-37

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.284

Flash Point (ºC): -20

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

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 71.7

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

1,4-diaminobutane dihydrochloride

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	049P
Molecular formula	C4H14Cl2N2
Molecular weight	161.07
label	1,4-diaminobutane, 1,4-Butanediamine dihydrochloride, 1,4-Butanediamine bishydrochloride, 1,4-diaminobutane dihydrochloride, 1,4-Butanediamine hydrochloride, 1,4-Diaminobutane dihydrochloride, 1,4-Diaminobutane hydrochloride, 1,4-diaminobutane dihydrochloride, DIAMINOBUTANE DIHYDROCHLORIDE, 1,4-BUTANEDIAMINE DIHYDROCHLORIDE, 1,4-BUTANEDIAMMONIUM DICHLORIDE, 1,4-DIAMINOBUTANE 2HCL, 1,4-DIAMINOBUTANE DIHYDROCHLORIDE, 1,4-DIAMINOBUTANE HYDROCHLORIDE, PUTRESCINE DIHYDROCHLORIDE, PUTRESCINE HYDROCHLORIDE

Numbering system

CAS number:333-93-7

MDL number:MFCD00012526

EINECS number:206-375-9

RTECS number:EJ7280000

BRN number:3906680

PubChem ID:None

Physical property data

一 , physical property data

Traits ：White crystalline powder with a strong ammonia odor.

Density (g/mL,25/4℃): 0.8777

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

Melting point (ºC): 280

Boiling point (ºC, normal pressure): 158-159

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.4567

Flash Point (ºC): 51

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:Easily soluble in water, able to absorb carbon dioxide

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: 27.65

2. Molar Volume (m³/mol）：101.9

3. isotonic specific volume (90.2K):249.3

4. Surface tension ( dyne/cm):35.8

5. Polarizability(10^-24cm³):10.96

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 17.5

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: 3

Properties and stability

None yet

Storage method

None yet

Synthesis method

Succinioxime is obtained by reacting pyrrole and hydroxylamine hydrochloride, and then reduced to obtain butanediamine.

Purpose

Combined toDNAReceptor polyamine regulatory point, strengtheningNMDAInduced current.

2-Chloro-1,1,2-trifluoroethyl methyl ether

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SK
Molecular formula	None yet
Molecular weight	148.51
label	2-Chloro-1,1,2-trifluoroethyl methyl ether, 1-Chloro-1,2,2-trifluoro-2-methoxyethane, 2-Chloro-1,1,2-trifluoro-1-methoxyethane, Ether, 2-chloro-1,1,2-trifluoroethyl methyl, ether,2-chloro-1,1,2-trifluoroethylmethyl, 2-CHLORO-1,1,2-TRIFLUOROETHYL METHYL ETHER, 2-Chloro-1,1,2-trifluoroethyl methyl ether 9

Numbering system

CAS number:425-87-6

MDL number:None

EINECS number:207-038-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.364

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 65

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.334

Flash Point (ºC): 66

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: LD50: 5130 mg/kg (rat oral); 0.2 ml/ Kg (rabbit transdermal) .

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:22.95

2、 Molar volume（m³/mol)：112.5

3、 isotonic ratio (90.2K):230.6

4、 Surface tension（dyne/cm)：17.6

5、 Polarizability(10^-24cm³）：9.10

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): None

2. Number of hydrogen bond donors: 0

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 9.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 76.9

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

Used in organic synthesis.

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

1,1-Dichloroacetone

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05B2
Molecular formula	C3H4Cl2O
Molecular weight	126.97
label	1,1-Dichloro-2-propanone, 1,1-Dichloro-2-propanone, 1,1-Dichloropropanone, pesticides

Numbering system

CAS number:513-88-2

MDL number:MFCD00009677

EINECS number:208-175-7

RTECS number:UC1428000

BRN number:1740214

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/ cm³, 25/4℃): 1.3267

3. Relative steam Density (g/cm³, air=1): Undetermined

4. Refractive index at room temperature (n²⁰): 1.4472

5. Boiling point (ºC, normal pressure): 118

6. Refractive index at normal temperature (n²⁵): 1.4430

7. Refractive index : 1.446

8. Flash point (ºF): 99-100

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): Not determined

p>

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined Determined

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: Undetermined

Toxicological data

1. Acute toxicity: Mouse oral LD50: 250mg/kg, no details except lethal dose;

Rat oral TDLo: 3600 mg/kg/90D-I, liver weight Changes in serum components (such as tea polyphenols, bilirubin, cholesterol) biochemistry – enzyme inhibition, induction or change of blood or tissue levels – transaminases;

2. Mutagenicity data: mutations in the TEST system of microbial organisms : Bacteria – Salmonella Typhimurium: 1umol/plate;

Mutation Test System – Not other specifiedTEST systems: Bacteria – E. coli: 30 mg/L.

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: 25.63

2. Molar volume (cm³/mol): 98.3

3. Isotonic specific volume (90.2K ): 230.8

4. Surface tension��dyne/cm): 30.3

5. Polarizability (10^-24cm³): 10.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (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: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 59.8

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

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

Storage method

Stored in a cool, dry and 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 yet

Purpose

None yet

1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	052B
Molecular formula	C15H10O5
Molecular weight	270.24
label	1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone, Aloe-emodin

Numbering system

CAS number:481-72-1

MDL number:MFCD00017373

EINECS number:207-571-7

RTECS number:CB6712200

BRN number:2059062

PubChem ID:None

Physical property data

1. Character:Orange needle-shaped crystal

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

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

4. Melting point (ºC): 223-224

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/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

Mutagenicity data: MicroorganismsTESTSystem mutation: Bacteria–Salmonella typhimurium:100 ug/plate;

Microbial organisms TESTSystem mutation: Bacteria–Salmonella typhimurium:10 ug/plate;

Non-programDNA synthesisTESTSystem: rodent–Rat liver:10mg/L;

MicrotestTEST System: Rodents–Mouse lymphocytes: 20umol/L;

FormtransformationTEST System: Rodent–Mouse fibroblast: 3mg/L;

Mammalian somatic mutationscellsTEST system: rodent – mouse lymphocyte: 55500 nmol/L;

CytogeneticsanalysisTESTSystem: Rodent – Hamster Ovary: 18750ug/L;

Mammalian somatic mutationscellsTESTSystem: Rodent–Hamster lung: 10mg/L.

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1、 Molar refractive index:68.88

2、 Molar volume（ m³/mol)：169.7

3、 Isotonic specific volume (90.2K):520.5

4、 Surface tension（dyne/cm)：88.4

5、 Polarizability（10 ^-24cm³）： 27.30

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 24

6. Topological molecule polar surface area 94.8

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 421

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

2-8°C

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

Synthesis method

None yet

Purpose

It has antibacterial effects and has inhibitory effects on staphylococci, streptococci, diphtheria, subtilis, dysentery and other bacilli. It also has a purgative effect and is used clinically as a laxative.

1,5-dimethylnaphthalene

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05U4
Molecular formula	C12H12
Molecular weight	156.22
label	aromatic compounds

Numbering system

CAS number:571-61-9

MDL number:MFCD00004038

EINECS number:209-338-5

RTECS number:None

BRN number:2039843

PubChem number:24855126

Physical property data

1. Physical property data

1. Melting point (℃): 82.0

2. Boiling point (ºC): 265-266

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.74

2. Molar volume (cm³/mol): 156.0

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 21.30

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: 12

8. Surface charge: 0

9. Complexity: 132

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:

1. Materials to avoid: Oxides.

2. Products to be decomposed: carbon monoxide and carbon dioxide.

3. Exist in oriental tobacco leaves and smoke.

Storage method

Storage:

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

Synthesis method

1. Synthesis: Extraction with pentane.

Purpose

None yet

1,8-diaminooctane

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04JG
Molecular formula	C8H20N2
Molecular weight	144.26
label	1,8-octanediamine, 1,8-Octanediamine, Octamethylenediamine, NH2(CH2)8NH2, Alicyclic compounds

Numbering system

CAS number:373-44-4

MDL number:MFCD00008248

EINECS number:206-764-3

RTECS number:RG8841500

BRN number:1735426

PubChem number:24893667

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 0.98

Relative Vapor density (g/mL, air=1)：3.2

Melting point (ºC):50-54
Boiling point (ºC, normal pressure): 225-226

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash Point (ºC): 165

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: 46.18

2. Molar Volume (m³/mol）：167.9

3. isotonic specific volume (90.2K):408.5

4. Surface Tension (dyne/cm):35.0

5. Polarizability（10^-24cm³): 18.30

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 47.2

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

1,4-dimethylnaphthalene

Published by BDMAEE on 2024-03-15 | Permalink

Structural formula

Business number	05U2
Molecular formula	C12H12
Molecular weight	156.22
label	aromatic compounds

Numbering system

CAS number:571-58-4

MDL number:MFCD00004037

EINECS number:209-335-9

RTECS number:None

BRN number:2039842

PubChem number:24863584

Physical property data

1. Physical property data

1. Density (g/mL, 25/4℃): 1.0166

2. Refractive index (nD20 ): 1.6136

3. Flash point (℃): >100

4. Melting point (℃): 7.66

5. Boiling point (ºC, 751 mmHg ): 267.3

6. Relative density (20℃, 4℃): 1.0167

7. Refractive index at room temperature (n²⁵): 1.6114

p>

8. Liquid phase standard hot melt (J·mol^-1·K^-1): 288.4

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.74

2. Molar volume (cm³/mol): 156.0

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 21.30

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: 12

8. Surface charge: 0

9. Complexity: 132

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. Exists in oriental tobacco leaves and smoke.

Storage method

None

Synthesis method

1. Tobacco: OR, 57.

Purpose

None

1,1′-binaphthyl

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	068B
Molecular formula	C20H14
Molecular weight	254.33
label	None

Numbering system

CAS number:604-53-5

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Melting point (℃):143-146

2. Boiling point (ºC): 360

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:86.52

2, Molar volume (m³/mol):222.9

3, Isotonic specific volume (90.2K ):588.2

4、 Surface tension (dyne/cm): 48.4

5, dielectric constant (F/m)：3.11

6、 Polarizability (10^-24cm³): 34.30

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 288

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