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| CAS No.: | 24188-80-5 |
|---|---|
| Name: | 1-Chloro-7-methylisoquinoline |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C10H8ClN |
| Molecular Weight: | 177.633 |
| Synonyms: | 1-CHLORO-7-METHYLISOQUINOLINE |
| Density: | 1.225 g/cm3 |
| Boiling Point: | 284.844 °C at 760 mmHg |
| Flash Point: | 153.29 °C |
| PSA: | 12.89000 |
| LogP: | 3.19660 |
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Specification
The 1-Chloro-7-methylisoquinoline, with the CAS registry number of 24188-80-5, is also known as Isoquinoline, 1-chloro-7-methyl-. This chemical's molecular formula is C10H8ClN.
Physical properties about the 1-Chloro-7-methylisoquinoline are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 131; (6)ACD/BCF (pH 7.4): 131; (7)ACD/KOC (pH 5.5): 1139; (8)ACD/KOC (pH 7.4): 1140; (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: 1.635; (14)Molar Refractivity: 51.907 cm3; (15)Molar Volume: 144.999 cm3; (16)Surface Tension: 46.562 dyne/cm; (17)Density: 1.225 g/cm3; (18)Flash Point: 153.29 °C; (19)Enthalpy of Vaporization: 50.283 kJ/mol; (20)Boiling Point: 284.844 °C at 760 mmHg; (21)Vapour Pressure: 0.005 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc2ccnc(Cl)c2c1
(2) InChI: InChI=1/C10H8ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h2-6H,1H3
(3) InChIKey: FBQJSTRRHBTMMQ-UHFFFAOYAE