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CAS No.: | 34784-07-1 |
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Name: | 8-Chloroisoquinoline |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H6ClN |
Molecular Weight: | 163.606 |
Synonyms: | 8-chloroisoquinoline |
EINECS: | -0 |
Density: | 1.27 g/cm3 |
Melting Point: | 55.5-56.5 °C |
Boiling Point: | 289.463 °C at 760 mmHg |
Flash Point: | 156.429 °C |
Hazard Symbols: | Xi |
PSA: | 12.89000 |
LogP: | 2.88820 |
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The Isoquinoline, 8-chloro-, with the CAS registry number 34784-07-1, is also known as 8-Chloroisoquinoline. It belongs to the product categories of Blocks; Heterocycles; Quinolines; Heterocyclic Series and Quinoline & Isoquinoline. This chemical's molecular formula is C9H6ClN and molecular weight is 163.61. What's more, its systematic name and its IUPAC name are the same which is called 8-Chloroisoquinoline. When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin or other mucous membranes.
Physical properties about Isoquinoline, 8-chloro- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 45.1; (6)ACD/BCF (pH 7.4): 51.13; (7)ACD/KOC (pH 5.5): 512.78; (8)ACD/KOC (pH 7.4): 581.39; (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)Surface Tension: 49.3 dyne/cm; (17)Density: 1.27 g/cm3; (18)Flash Point: 156.4 °C; (19)Enthalpy of Vaporization: 50.76 kJ/mol; (20)Boiling Point: 289.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00382 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1c2c(ccc1)ccnc2
(2) InChI: InChI=1/C9H6ClN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
(3) InChIKey: OXAMVYYZTULFIB-UHFFFAOYAQ