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Name
3-Chloroquinoline
- EINECS -0
- CAS No. 612-59-9
- Article Data3
- CAS DataBase
- Density 1.27g/cm3
- Solubility
- Melting Point
- Formula C9H6ClN
- Boiling Point 255.7 °C at 760 mmHg
- Molecular Weight 163.606
- Flash Point 133.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Chloroquinoline;
- PSA 12.89000
- LogP 2.88820
3-Chloroquinoline Specification
The 3-Chloroquinoline, with CAS registry number 612-59-9, has the systematic name of 3-chloroquinoline. And its IUPAC name is the same one. Besides this, it is also called quinoline, 3-chloro-. And the chemical formula of this chemical is C9H6ClN.
Physical properties of 3-Chloroquinoline: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 109.34; (6)ACD/BCF (pH 7.4): 109.46; (7)ACD/KOC (pH 5.5): 1001.89; (8)ACD/KOC (pH 7.4): 1003.03; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 47.08 cm3; (15)Molar Volume: 128.7 cm3; (16)Polarizability: 18.66×10-24cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Enthalpy of Vaporization: 47.33 kJ/mol; (19)Vapour Pressure: 0.0257 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2ccccc2nc1
(2)InChI: InChI=1/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
(3)InChIKey: FLORQCMDMHHIHN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
(5)Std. InChIKey: FLORQCMDMHHIHN-UHFFFAOYSA-N
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