3 – Page 6 – BDMAEE

3,5-Bis(trifluoromethyl)iodobenzene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	0489
Molecular formula	C8H3F6I
Molecular weight	340.01
label	1,3-bistrifluoromethyl-5-iodobenzene, 3,5-bis(trifluoromethyl)iodobenzene, 3,5-Bis(trifluoromethyl)iodobenzene, 1,3-bis(trifluoromethyl)iodobenzene, 1-iodo-3,5-bis(trifluoromethyl)benzene, 3,5-Bis(trifluoromethyl)iodobenzene, 97+%, MBT-I, 1,3-BIS(TRIFLUOROMETHYL)-5-IODOBENZENE, 1-IODO-3,5-BIS(TRIFLUOROMETHYL)BENZENE, 1-IODO-3,5-DI(TRIFLUOROMETHYL)BENZENE, 3,5-BIS(TRIFLUOROMETHYL)-1-IODO BENZENE, 3,5-BIS(TRIFLUOROMETHYL)IODOBENZENE, TIMTEC-BB SBB006562, 3,5-Bis(trifluoromethyl)iodobenzene 9

Numbering system

CAS number:328-73-4

MDL number:MFCD00040837

EINECS number:None

RTECS number:None

BRN number:2461627

PubChem number:24862691

Physical property data

一 , physical property data

Characteristics:Light pink liquid

Density (g/mL,25/4℃): 1.919

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

melt ��（ºC）：Not available

Boiling point (ºC, normal pressure): 59-61

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.463

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:49.11

2. Molar volume (m³/mol):178.5

3. Isotonic specific volume (90.2K): 397.2

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:49.11

2. Molar volume (m³/mol):178.5

3. Isotonic specific volume (90.2K): 397.2

4. Surface tension (dyne/cm): 24.5

5. Polarizability（10^-24cm³)：19.47

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: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 198

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

.0pt” align=left>4. Surface Tension (dyne/cm）：24.5

5. Polarizability（10^-24cm³)：19.47

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: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 198

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

2,4,6-Tris(trichloromethyl)-1,3,5-triazine

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04H7
Molecular formula	C6F9N3
Molecular weight	285.07
label	Heterocyclic compounds

Numbering system

CAS number:368-66-1

MDL number:MFCD00042436

EINECS number:206-709-3

RTECS number:XZ2800000

BRN number:302339

PubChem number:24887353

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.596

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 94-95

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): >110

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: 35.46

2. Molar volume (m³/mol）：169.6

3. isotonic specific volume (90.2K):361.3

4. Surface Tension (dyne/cm):20.5

5. 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: 35.46

2. Molar volume (m³/mol）：169.6

3. isotonic specific volume (90.2K):361.3

4. Surface Tension (dyne/cm):20.5

5. Polarizability（10^-24cm³):14.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 38.7

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 233

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

: Arial; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>Polarizability（10^-24cm³):14.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 38.7

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 233

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

3,3,3-Trifluoro-2-(trifluoromethyl)propionic acid

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	05T5
Molecular formula	C13H16F3N3O4
Molecular weight	196.05
label	3,3,3-Trifluoromethylpropionic acid

Numbering system

CAS number:564-10-3

MDL number:MFCD00464165

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24850851

Physical property data

1. Physical property data

1. Melting point:50-53°C.

２. Boiling point:125C.

Toxicological data

None

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 23.01

2. Molar volume (m³/mol）：122.3

3. isotonic specific volume (90.2K):257.7

4. Surface Tension (dyne/cm):19.6

5. Polarizability（10^-24cm³):9.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 8

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: 12

8. Surface charge: 0

9. Complexity: 165

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

“>9.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 8

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: 12

8. Surface charge: 0

9. Complexity: 165

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

3,5-Diaminotrifluorotoluene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04H5
Molecular formula	C7H7F3N2
Molecular weight	176.14
label	CF3C6H3(NH2)2, Aromatic amino compounds

Numbering system

CAS number:368-53-6

MDL number:MFCD00014776

EINECS number:206-708-8

RTECS number:CZ1606000

BRN number:None

PubChem number:24851813

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): 87-89

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 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: 39.70

2. Molar volume (m³/mol）：127.5

3. isotonic specific volume (90.2K):316.1

4. Surface Tension (dyne/cm):37.7

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: 39.70

2. Molar volume (m³/mol）：127.5

3. isotonic specific volume (90.2K):316.1

4. Surface Tension (dyne/cm):37.7

5. Polarizability（10^-24cm³):15.74

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: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 147

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

Chemical intermediates.

1; tab-stops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>5. Polarizability（10 ^-24cm³):15.74

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: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 147

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

Chemical intermediates.

3,5-Bis(trifluoromethyl)-1,2-phenylenediamine

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	04GV
Molecular formula	C8H6F6N2
Molecular weight	244.14
label	Aromatic amino compounds

Numbering system

CAS number:367-65-7

MDL number:MFCD01631430

EINECS number:000-000-0

RTECS number:None

BRN number:3344332

PubChem ID:None

Physical property data

1. Physical property data

Properties: Not available

Density (g/mL, 25/4℃ ): Not available

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

Melting point (ºC): 42- 44

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash point (ºC): Not available

Specific 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

Oil and water (octanol /water) logarithmic value of the distribution coefficient: not available

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

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

Solubility: Not available

Toxicological data

2. Toxicological data:

Acute toxicity:

Main irritant effects:

On the skin: Irritating to the skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

3. Ecological data:

General notes

Water hazard level 1 (German regulations) (self-assessment through list) This substance has harmful effects on water Slightly harmful.

Do not allow undiluted or large quantities 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

1. Molar refractive index: 44.68

2. Molar volume (cm³/mol): 161.0

3. Isotonic specific volume (90.2K ): 373.3

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10^-24cm³): 17.71

Compute chemical data

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

2. Number of hydrogen bond donors: None

3. Number of hydrogen bond acceptors: None

4. Number of rotatable chemical bonds: None

5. Number of tautomers: None

6. Topological molecular polar surface area None

7. Number of heavy atoms: None

8. Surface charge: None

9. Complexity:��

10. Number of isotope atoms: None

11. Determined number of atomic stereocenters: None

12. Uncertain number of atomic stereocenters: None

13. Determine the number of stereocenters of chemical bonds: None

14. Uncertain number of stereocenters of chemical bonds: None

15. Number of covalent bond units :None

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

3,3′-diaminobenzidine

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	0246
Molecular formula	C12H14N4
Molecular weight	214.27
label	3,3′,4,4′-Diphenyltetramine, 3,3′,4,4′-tetraaminobiphenyl, 3,3′,4,4′-Biphenyltetramine, 3,3′,4,4′-Tetraaminobiphenyl, DAB, (NH2)2C6H3C6H3(NH2)2

Numbering system

CAS number:91-95-2

MDL number:MFCD00007725

EINECS number:202-110-6

RTECS number:DV8750000

BRN number:1212988

PubChem number:24894175

Physical property data

1. Properties: Gray to yellow-brown flaky crystals or crystalline powder. The color gradually darkens in the air.

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

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

4. Melting point (ºC): 176-180

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 hot water and hot ethanol.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 67.78

2. Molar volume (cm³/mol): 163.8

3. Isotonic specific volume (90.2K ): 483.9

4. Surface tension (dyne/cm): 76.1

5. Polarizability (10-24cm3): 26.87

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Extension�Molecular polar surface area 104

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 209

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

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

Synthesis method

(1) 3,3`-Dichlorobenzidine is used as raw material and reacts with ammonia under the action of copper catalyst; (2) Benzidine is used as raw material and reacts with acetic acid to generate biphenyl diethylamide, which is then reacted with nitric acid The reaction generates 3,3`-dinitrobiphenyl diethylamide, which is hydrolyzed in a sulfuric acid aqueous solution to generate 3,3`-dinitrobenzidine, which is finally reduced with sodium sulfide or reduced by catalytic hydrogenation.

Purpose

React and polymerize with aromatic dicarboxylic acid to generate polycyclic polymer polybenzimidazole; react with aromatic dicarboxylic anhydride to generate ladder polymer polybenzimidazole pyrrolidone, etc.

Hexahydro-1,3,5-triphenyl-1,3,5-triazole

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	0243
Molecular formula	C21H21N3
Molecular weight	315.41
label	Hexahydrotriphenyltricyanide

Numbering system

CAS number:91-78-1

MDL number:MFCD00043590

EINECS number:202-097-7

RTECS number:None

BRN number:91510

PubChem ID:None

Physical property data

None yet

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 97.86

2. Molar volume (cm³/mol): 272.1

3. Isotonic specific volume (90.2K ): 720.9

4. Surface tension (dyne/cm): 49.2

5. Polarizability (10-24cm3): 38.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 9.7

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 298

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

2,4-diamino-6-diallylamino-1,3,5-triazine

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	0242
Molecular formula	C9H14N6
Molecular weight	206.25
label	N2,N2-diallylmelamine, N2,N2-Diallylmelamine

Numbering system

CAS number:91-77-0

MDL number:None

EINECS number:202-096-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

None yet

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 61.29

2. Molar volume (cm³/mol): 167.8

3. Isotonic specific volume (90.2K ): 480.5

4. Surface tension (dyne/cm): 67.1

5. Polarizability (10-24cm3): 24.29

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 5

6. Topological molecule polar surface area 94

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 199

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

6-Methyl-1,2,3,4-tetrahydroquinoline

Published by BDMAEE on 2024-02-21 | Permalink

Structural formula

Business number	023S
Molecular formula	C10H13N
Molecular weight	147.22
label	1,2,3,4-tetrahydro-6-methylquinoline, 1,2,3,4-Tetrahydro-6-methylquinoline

Numbering system

CAS number:91-61-2

MDL number:MFCD00023887

EINECS number:202-083-0

RTECS number:None

BRN number:122515

PubChem ID:None

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.60

2. Molar volume (cm³/mol): 148.5

3. Isotonic specific volume (90.2K ): 363.9

4. Surface tension (dyne/cm): 36.0

5. Polarizability (10-24cm3): 18.47

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 133

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

1,2,3,4-Tetrahydroisoquinoline

Published by BDMAEE on 2024-02-21 | Permalink

Structural formula

Business number	023B
Molecular formula	C9H11N
Molecular weight	133.19
label	Tetrahydroisoquinoline, Tetrahydroisoquinoline

Numbering system

CAS number:91-21-4

MDL number:MFCD00006896

EINECS number:202-050-0

RTECS number:NX4900000

BRN number:116156

PubChem number:24899955

Physical property data

1. Characteristics: Undetermined

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

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

4. Melting point (ºC): -30-233

5. Boiling point (ºC, normal pressure): 232-233

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): Not determined

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: Not determined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 41.77

2. Molar volume (cm³/mol): 132.2

3. Isotonic specific volume (90.2K ): 326.3

4. Surface tension (dyne/cm): 37.0

5. Polarizability (10-24cm3): 16.56

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 111

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

Should be sealed and stored in a cool place.

Synthesis method

Reduction of isoquinoline with tin and hydrochloric acid or sodium and ethanol gives 1,2,3,4-tetrahydroisoquinoline.

Purpose

Used as a reagent for organic synthesis.