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Name |
7-Nitroisoquinoline |
EINECS | N/A |
CAS No. | 13058-73-6 | Density | 1.354 g/cm3 |
PSA | 58.71000 | LogP | 2.66620 |
Solubility | N/A | Melting Point |
177-178 °C |
Formula | C9H6N2O2 | Boiling Point | 353.325 °C at 760 mmHg |
Molecular Weight | 174.159 | Flash Point | 167.485 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
isoquinoline, 7-nitro-; |
Article Data | 19 |
The 7-Nitroisoquinoline, with the CAS registry number 13058-73-6, is also called isoquinoline, 7-nitro-. And the molecular formula of the chemical is C9H6N2O2.
The characteristics of 7-Nitroisoquinoline are as followings: (1)ACD/LogP: 1.76; (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): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 195; (8)ACD/KOC (pH 7.4): 197; (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: 1.682; (14)Molar Refractivity: 48.732 cm3; (15)Molar Volume: 128.615 cm3; (16)Polarizability: 19.319×10-24cm3; (17)Surface Tension: 61.888 dyne/cm; (18)Density: 1.354 g/cm3; (19)Flash Point: 167.485 °C; (20)Enthalpy of Vaporization: 57.463 kJ/mol; (21)Boiling Point: 353.325 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2cnccc2cc1
(2)InChI: InChI=1/C9H6N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-6H
(3)InChIKey: NYHHIPIPUVLUFF-UHFFFAOYAY