BDMAEE – Page 140

3-Fluoropyridine

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	04JC
Molecular formula	C5H4FN
Molecular weight	97.09
label	FC5H4N, Heterocyclic compounds

Numbering system

CAS number:372-47-4

MDL number:MFCD00006374

EINECS number:206-755-4

RTECS number:None

BRN number:105702

PubChem number:24851781

Physical property data

一 , physical property data

Traits ：Colorless transparent liquid

Density (g/mL,25/4℃): 1.129

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 106-108

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.472

Flash Point (ºC): 13

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:24.33

2. Molar volume (m³/mol):86.8

3. Isotonic specific volume (90.2K): 208.5

4. Surface tension (dyne/cm): 33.2

5. Polarizability（10^-24cm³):9.64

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12.9

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 56

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 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

Used as pharmaceutical and pesticide intermediates

1H,1H-Perfluoro-1-dodecanol

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	04SB
Molecular formula	C12H3OF23
Molecular weight	600.12
label	1H,1H-Perfluoro-1-dodecyl alcohol, 1H,1H-Perfluoro-1-dodecyl alcohol, TECH, 1H,1H-PERFLUORODODECAN-1-OL, 1H,1H-PERFLUORODODECANOL, 1H,1H-PERFLUORO-1-DODECANOL, Perfluorododecanol, 1H,1H-PERFLUORO-1-DODECANOL 96%, 1H,1H-Perfluorododecan-1-ol 96%, 1H,1H-Perfluorododecan-1-ol96%, 1H,1H-PERFLUORO-1-DODECANOL: TECH., 90%

Numbering system

CAS number:423-65-4

MDL number:MFCD00153235

EINECS number:000-000-0

RTECS number:None

BRN number:1810966

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): 111-113

Boiling point (ºC, normal pressure):224
Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 224

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:62.56

2、 Molar volume（m³/mol)：349.9

3、 Isotonic specific volume (90.2K): 691.0

4、 Surface tension（dyne/cm)：15.2

5、 Polarizability(10^-24cm³）：24.80

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: 24

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 36

8. Surface charge: 0

9. Complexity: 802

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

5β-cholestane

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	0525
Molecular formula	C27H48
Molecular weight	372.68
label	Coprostane

Numbering system

CAS number:481-20-9

MDL number:MFCD00067141

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24892458

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): Undetermined

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: 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:118.76

2、 Molar Volume（m³/mol)：409.1

3、 Isotonic specific volume (90.2K):972.0

4、 Surface tension（dyne/cm)：31.8

5、 Polarizability(10^-24cm³）：47.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 11.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 506

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 8

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

None

Purpose

None

1-cyclohexene-1-carboxylic acid

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	0708
Molecular formula	C7H10O2
Molecular weight	126.15
label	cyclohexenecarboxylic acid, Cyclohexene-1-carboxylic acid, 1-Cyclohexene-1-carboxylic acid, carboxylic acids, acidic solvent

Numbering system

CAS number:636-82-8

MDL number:MFCD00001545

EINECS number:000-000-0

RTECS number:None

BRN number:1905520

PubChem number:24859731

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25/4℃): 1.1089

3. Relative density (20℃, 4℃): 1.0865^d

4. Melting point (ºC): 36~38

5. Boiling point (ºC, normal pressure): 240~243

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

7. Refractive index _(n²⁰_D): 1.4902

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

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

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

13. Combustion Heat (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): Not determined

19. Solubility: Not determined.

Toxicological data

None

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: 33.37

2. Molar volume (cm³/mol): 109.9

3. Isotonic specific volume (90.2K ): 286.8

4. Surface tension (dyne/cm): 46.2

5. Polarizability (10^-24cm³): 13.23

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Interaction�Number of isomers: None

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 147

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Keep away from oxides.

2. Exist in smoke.

Storage method

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

Synthesis method

None

Purpose

Pharmaceutical intermediates.

(S)-(+)-sec-butylamine

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05AU
Molecular formula	C4H11N
Molecular weight	73.14
label	(S)-(+)-2-Aminobutane, C2H5CH(NH2)CH3

Numbering system

CAS number:513-49-5

MDL number:MFCD00001072

EINECS number:208-164-7

RTECS number:EO3327000

BRN number:1718777

PubChem number:24851665

Physical property data

1. Characteristics: Undetermined

2. Density (g/ cm³, 25/4℃): 0.731

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

4. Melting point (ºC): -104

5. Boiling point (ºC, Normal pressure): 63

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

7. Refractive index: 1.393

8. Flash point (ºF) : -3

9. Specific rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD50: 3800mgkg, no detailed description except lethal dose;

Dog oral LD50: 225mgkg, no detailed description except lethal dose;

Rabbit transdermal LD50: 2500mg/kg, no details 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: 96.31

2. Molar volume (cm³/mol): 289.4

3. Isotonic specific volume (90.2K ): 737.2

4. Surface tension (dyne/cm): 42.0

5. Polarizability (10-24cm3): 38.18

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecules.Physical surface area (TPSA): 26

7, Number of heavy atoms: 5

8, Surface charge: 0

9, Complexity: 19.6

p>

10. The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

p>

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

Purpose

None

Ethylenediamine dihydrochloride

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	049F
Molecular formula	C2H10Cl2N2
Molecular weight	133.02
label	1,2-Ethylenediamine dihydrochloride, Ethylenediamine hydrochloride, Ethylenediamine dihydrochloride, Diaminoethane hydrochloride, Ethylenediamine dihydrochloride, Ethylenediamine dihydrochloride, Ethylenediamine hydrochloride, 1,2-Ethanediamine,dihydrochloride, Chlor-ethamine, Dimethylenediaminediydrochloride, Ethylenediaminehydrochloride, Organic synthesis, pharmaceutical industry

Numbering system

CAS number:333-18-6

MDL number:MFCD00012524

EINECS number:206-369-6

RTECS number:KV3850000

BRN number:3665235

PubChem number:24845513

Physical property data

1. Physical property data

Properties: white crystal, hygroscopic, able to sublimate

Density (g /mL, 25/4℃): Not available

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 300

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash point (ºC): Not available

Ratio Optical rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC ): Not available

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Log value of oil-water (octanol/water) partition coefficient: not available

Explosion upper limit (%, V/V): not available

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

Solubility: Easily soluble in water, aqueous solution is neutral, almost insoluble in ethanol.

Toxicological data

2. Toxicological data:

Acute toxicity: Not available.

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: 18.38

2. Molar volume (cm³/mol): 68.9

3.Isotonic volume (90.2K): 169.7

4. Surface tension (dyne/cm): 36.8

5. Polarizability (10^-24cm ³): 7.28

Compute chemical data

None

Properties and stability

None

Storage method

Stored in a cool, dry place and sealed.

Synthesis method

1. Drop ethylenediamine into hydrochloric acid under cooling, and finish the addition in about 4 hours. The end point is ph=3,

After the reaction is completed, stop cooling, decolorize, and filter. The filtrate is evaporated under normal pressure, cooled to precipitate crystals, filtered to dryness, and washed once with distilled water to obtain the finished product.

Purpose

1. Used as analytical reagent. Used in organic synthesis, pharmaceutical industry, etc.

Shan Daonian

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	0524
Molecular formula	C15H18O3
Molecular weight	246.30
label	Shan Dao Nian, Ascarisin, Ascaris, 3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnap-hthol[1,2-b]-furan-2,8(3H,4H)-dione, α-Santonin

Numbering system

CAS number:481-06-1

MDL number:MFCD00135865

EINECS number:207-560-7

RTECS number:LE3150000

BRN number:89489

PubChem number:24899466

Physical property data

1. Character:Colorless rhombic wedge-shaped transparent crystal or white powder

2. Density (g/ m³,25/4℃): 1.187

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

4. Melting point (ºC):170-173

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: slightly soluble in water

Toxicological data

Acute toxicity: Adult males via unknown routeLDLo: 15mg/kg, no details except lethal dose;

Mouse oral LD50: 900mg/kg, no detailed instructions except the lethal dose;

Mouse intraperitoneal LD50: 130mg/kg, no details except lethal dose;

Mouse transvenousLD50: 180mg/kg, no details except lethal dose;
Highly toxic. Irritating

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:66.64

2、 Molar volume（m³/mol)：208.5

3、 isotonic ratio (90.2K):530.9

4、 Surface tension（dyne/cm)：42.0

5, Polarizability(10^-24cm³）：26.42

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP):2.3

2. Hydrogen Bonding Number of donors: 0

3. Hydrogen Bonding Number of receptors: 3

4. Rotatable Number of chemical bonds: 0

5. Interchange Number of isomers: 2

6. Topological molecules Polar surface area (TPSA）：43.4

7. Number of heavy atoms:18

8. Surface charge ：0

9. Complexity ：500

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:4

12. Uncertain number of atomic stereocenters:0

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

14. No Determine the number of stereocenters of chemical bonds: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

It is present in a certain plant of the genus Artemisia. It can be extracted from the flower buds of Artemisia roundworm, a plant of the genus Asteraceae. Take Artemisia roundworm buds, add milk of lime (pH 11-12) and boil them in hot water. The resulting leach solution is neutralized with hydrochloric acid, then concentrated under reduced pressure, cooled, and then adjusted to pH 1-2 with hydrochloric acid. Stir and heat to obtain the cyclization solution. . The cyclization liquid is fully cooled to precipitate Shandaonian crystals. The crude product obtained is recrystallized with ethanol to obtain the finished product of Sandao Nian.

Purpose

Anthelmintics. It has been used for a long time for roundworm infections with remarkable efficacy.
Synthesis of various sesquiterpenoids using chiral materials. Medical repellents.

3-aminosalicylic acid

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05TZ
Molecular formula	C7H7NO3
Molecular weight	153.14
label	3-Amino-ortho-hydroxybenzoic acid, 3-Aminosalic acid, 3-Amino-2-hydroxybenzoic acid, Medicine

Numbering system

CAS number:570-23-0

MDL number:MFCD00010299

EINECS number:209-328-0

RTECS number:None

BRN number:2090427

PubChem number:24855412

Physical property data

1. Physical property data

1. Appearance: white powder, slight acetone smell

2. Melting point (℃):240

3. Solubility:Almost insoluble in water and benzene, slightly soluble in ether and propyl ether

ketone, slightly soluble in Ethanol, dissolved in sodium bicarbonate or phosphoric acid solution

Toxicological data

None

Ecological data

3. Ecological data:

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 39.30

2. Molar volume ( m³/mol）：102.6

3. isotonic specific volume (90.2K):310.2

4. Surface Tension (dyne/cm):83.3

5. Polarizability（10^-24cm³):15.57

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 9

6. Topological molecule polar surface area 83.6

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 160

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, nitrogen oxides.

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

1. Purpose

Applicable to acute exudative pulmonary tuberculosis and mucosal tuberculosis Waiting for illness. Usually with

Streptomycin and isoniazid are used together to Enhance efficacy.

m-hydroxycinnamic acid

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05ZC
Molecular formula	C9H8O3
Molecular weight	164.16
label	m-coumaric acid, Hydroxyphenyl acrylic acid, 99%, 3-Hydroxyphenyl acrylic acid, m-Coumaric acid, 3-(3-Hydroxyphenyl)-2-propenoic acid, cinnamic acid, acidic solvent

Numbering system

CAS number:588-30-7

MDL number:MFCD00004390

EINECS number:209-615-0

RTECS number:None

BRN number:2084229

PubChem ID:None

Physical property data

1. Boiling point (ºC): 373.22. Melting point (ºC): 193~1953. Flash point (ºC): 193.74. Relative density (d²⁰₄₎: 1.329

Toxicological data

None

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

Molecular property data:

1. Molar refractive index: 45.58

2. Molar volume (cm³/mol): 123.4

3. etc. Zhang specific volume (90.2K): 347.0

4. Surface tension (dyne/cm): 62.4

5. Polarizability (10^-24cm³): 18.07

Compute chemical data

IV. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

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

6. Number of heavy atoms: 12

7. Surface charge: 0

8. Complexity: 186

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters: 0

11. Uncertain number of atomic stereocenters: 0

12. Determine the number of chemical bond stereocenters: 1

13. Number of uncertain stereocenters of chemical bonds: 0

14. Number of covalent bond units: 1

Properties and stability

1. Materials to avoid: Oxides.

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

3. Found in flue-cured tobacco leaves.

Storage method

Storage:

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

Synthesis method

1. Tobacco: FC, 54.

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