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| CAS No.: | 630421-73-7 |
|---|---|
| Name: | 1,6-DICHLORO-ISOQUINOLINE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H5Cl2N |
| Molecular Weight: | 198.051 |
| Synonyms: | 1,6-Dichlorisochinolin;1,6-Dichloroisoquinoline; |
| EINECS: | 200-258-5 |
| Density: | 1.407 g/cm3 |
| Boiling Point: | 327.7 °C at 760 mmHg |
| Flash Point: | 182 °C |
| PSA: | 12.89000 |
| LogP: | 3.54160 |
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Specification
The Isoquinoline,1,6-dichloro-, with the CAS registry number 630421-73-7, is also known as 1,6-Dichloro-isoquinoline. This chemical's molecular formula is C9H5Cl2N and molecular weight is 198.05. What's more, its systematic name is 1,6-dichloroisoquinoline.
Physical properties of Isoquinoline,1,6-dichloro- are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 145.46; (6)ACD/BCF (pH 7.4): 145.47; (7)ACD/KOC (pH 5.5): 1229.39; (8)ACD/KOC (pH 7.4): 1229.5; (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: 1.66; (14)Molar Refractivity: 51.97 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 20.6 10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.407 g/cm3; (19)Flash Point: 182 °C; (20)Enthalpy of Vaporization: 54.74 kJ/mol; (21)Boiling Point: 327.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000378 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2ccnc(Cl)c2cc1
(2)Std. InChI: InChI=1S/C9H5Cl2N/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H
(3)Std. InChIKey: JTCCQIDTKFGEQY-UHFFFAOYSA-N