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CAS No.: | 58142-97-5 |
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Name: | 1-chloro-5-nitro-isoquinoline |
Molecular Structure: | |
Formula: | C9H5ClN2O2 |
Molecular Weight: | 208.604 |
Synonyms: | 1-Chloro-5-nitroisoquinoline;isoquinoline, 1-chloro-5-nitro- |
Density: | 1.484 g/cm3 |
Melting Point: | 183-184 °C |
Boiling Point: | 376.8 °C at 760 mmHg |
Flash Point: | 181.7 °C |
PSA: | 58.71000 |
LogP: | 3.31960 |
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The 1-Chloro-5-nitroisoquinoline has CAS registry number 58142-97-5. This chemical's molecular formula is C9H5ClN2O2 and molecular weight is 208.604. What's more, its systematic name is called 1-Chloro-5-nitroisoquinoline.
Physical properties about 1-Chloro-5-nitroisoquinoline are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.48; (6)ACD/BCF (pH 7.4): 36.48; (7)ACD/KOC (pH 5.5): 456.83; (8)ACD/KOC (pH 7.4): 456.83; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.71 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 53.62 cm3; (15)Molar Volume: 140.5 cm3; (16)Surface Tension: 63.3 dyne/cm; (17)Density: 1.484 g/cm3; (18)Flash Point: 181.7 °C; (19)Enthalpy of Vaporization: 60 kJ/mol; (20)Boiling Point: 376.8 °C at 760 mmHg; (21)Vapour Pressure: 1.53E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2c1ccnc(Cl)c1ccc2
(2) InChI: InChI=1/C9H5ClN2O2/c10-9-7-2-1-3-8(12(13)14)6(7)4-5-11-9/h1-5H
(3) InChIKey: ABMIIJPKPFSMLK-UHFFFAOYAZ