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Cas Database |
| Name |
Benzothiazole,6-nitro-2-phenyl- |
EINECS | N/A |
| CAS No. | 38338-23-7 | Density | 1.397 g/cm3 |
| PSA | 86.95000 | LogP | 4.39470 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H8N2O2S | Boiling Point | 440.4 °C at 760mmHg |
| Molecular Weight | 256.285 | Flash Point | 220.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Phenyl-6-nitrobenzothiazole;6-Nitro-2-phenylbenzothiazole; |
Article Data | 32 |
Benzothiazole,6-nitro-2-phenyl- Specification
The Benzothiazole,6-nitro-2-phenyl- is an organic compound with the molecular formula C13H8N2O2S. Its CAS registry number is 38338-23-7. The IUPAC name of this chemical is called 6-Nitro-2-phenyl-1,3-benzothiazole. It belongs to the product category of Pharmacetical. What's more, the molecular weight of this chemical is 256.28.
Physical properties about Benzothiazole,6-nitro-2-phenyl- are: (1)ACD/LogP: 3.99; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.99; (4)ACD/LogD (pH 7.4): 3.99; (5)ACD/BCF (pH 5.5): 634.49; (6)ACD/BCF (pH 7.4): 634.49; (7)ACD/KOC (pH 5.5): 3528.38; (8)ACD/KOC (pH 7.4): 3528.4; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 86.95 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 71.7 cm3; (15)Molar Volume: 183.3 cm3; (16)Polarizability: 28.42×10-24 cm3; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.397 g/cm3; (19)Flash Point: 220.2 °C; (20)Enthalpy of Vaporization: 67.07 kJ/mol; (21)Boiling Point: 440.4 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc2nc(sc2c1)c3ccccc3
(2) InChI: InChI=1/C13H8N2O2S/c16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-8H
(3) InChIKey: GKFMHLGCYNFWPR-UHFFFAOYAE
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