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| CAS No.: | 24188-73-6 |
|---|---|
| Name: | 5-chloroisoquinolin-1(2H)-one |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H6ClNO |
| Molecular Weight: | 179.603 |
| Synonyms: | 5-Chloroisoquinolin-1(2H)-one; |
| Density: | 1.34 g/cm3 |
| Boiling Point: | 427.061 °C at 760 mmHg |
| Flash Point: | 212.079 °C |
| PSA: | 33.12000 |
| LogP: | 2.59380 |
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Specification
The 5-Chloro-2-hydroisoquinolin-1-one has the CAS registry number 24188-73-6. This chemical's molecular formula is C9H6ClNO and molecular weight is 179.603. What's more, its systematic name is 5-chloroisoquinolin-1(2H)-one.
Physical properties of 5-Chloro-2-hydroisoquinolin-1-one are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 158; (8)ACD/KOC (pH 7.4): 158; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 46.404 cm3; (15)Molar Volume: 134.038 cm3; (16)Polarizability: 18.396×10-24cm3; (17)Surface Tension: 46.856 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 212.079 °C; (20)Enthalpy of Vaporization: 68.197 kJ/mol; (21)Boiling Point: 427.061 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1c2\C=C/NC1=O
(2)InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
(3)InChIKey: GICPXUYMHMNYAJ-UHFFFAOYSA-N