-
Name
7-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
- EINECS -0
- CAS No. 82771-60-6
- Article Data10
- CAS DataBase
- Density 1.162 g/cm3
- Solubility
- Melting Point 214-217 °C(Solv: ethanol (64-17-5))
- Formula C9H10ClN
- Boiling Point 267.686 °C at 760 mmHg
- Molecular Weight 167.638
- Flash Point 115.693 °C
- Transport Information
- Appearance
- Safety
- Risk Codes 22
-
Molecular Structure
- Hazard Symbols Xn
- Synonyms 7-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE;C90104;7-Chloro-1,2,3,4-tetrahydro-isoquinoline 1HCl salt
- PSA 12.03000
- LogP 2.31450
7-Chloro-1,2,3,4-tetrahydroisoquinoline Specification
The IUPAC name of 7-Chloro-1,2,3,4-tetrahydroisoquinoline is 7-chloro-1,2,3,4-tetrahydroisoquinoline. With the CAS registry number 82771-60-6, it is also named as Isoquinoline,7-chloro-1,2,3,4-tetrahydro-. In addition, its molecular formula is C9H10ClN and molecular weight is 167.64.
The other characteristics of 7-Chloro-1,2,3,4-tetrahydroisoquinoline can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 5; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 12.03 Å2; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 46.67 cm3; (14)Molar Volume: 144.247 cm3; (15)Polarizability: 18.502×10-24cm3; (16)Surface Tension: 39.744 dyne/cm; (17)Density: 1.162 g/cm3; (18)Flash Point: 115.693 °C; (19)Enthalpy of Vaporization: 50.572 kJ/mol; (20)Boiling Point: 267.686 °C at 760 mmHg; (21)Vapour Pressure: 0.008 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc2CCNCc2c1
(2)InChI: InChI=1/C9H10ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
(3)InChIKey: BLRKQLICTKRDDZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H10ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
(5)Std. InChIKey: BLRKQLICTKRDDZ-UHFFFAOYSA-N
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