CAS No.10597-52-1,4(7)-NITROBENZIMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10597-52-1
Name:	4(7)-NITROBENZIMIDAZOLE
Article Data:	36

Formula:	C₇H₅N₃O₂
Molecular Weight:	163.136
Synonyms:	1H-Benzimidazole,4-nitro- (9CI);Benzimidazole, 4(or 7)-nitro- (6CI,7CI);Benzimidazole,4-nitro- (8CI);4-Nitro-1H-benzimidazole;4-Nitrobenzimidazole;7-Nitrobenzimidazole;
Density:	1.525 g/cm³
Melting Point:	238-239 °C
Boiling Point:	475.7 °C at 760 mmHg
Flash Point:	241.5 °C
PSA:	74.50000
LogP:	1.99430

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Specification

The 1H-Benzimidazole,7-nitro-, with the CAS registry number 10597-52-1, is also known as 4-Nitrobenzimidazole. It belongs to the product categories of Benzimidazole; Pharmacetical. This chemical's molecular formula is C₇H₅N₃O₂ and molecular weight is 163.13. What's more, its IUPAC name is 4-nitro-1H-benzimidazole. Its classification code is Mutation data.

Physical properties of 1H-Benzimidazole,7-nitro- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/BCF (pH 5.5): 4.07; (5)ACD/BCF (pH 7.4): 4.06; (6)ACD/KOC (pH 5.5): 94.58; (7)ACD/KOC (pH 7.4): 94.35; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.64 Å²; (12)Index of Refraction: 1.74; (13)Molar Refractivity: 43.16 cm³; (14)Molar Volume: 106.9 cm³; (15)Surface Tension: 80.5 dyne/cm; (16)Density: 1.525 g/cm³; (17)Flash Point: 241.5 °C; (18)Enthalpy of Vaporization: 71.1 kJ/mol; (19)Boiling Point: 475.7 °C at 760 mmHg; (20)Vapour Pressure: 9.35E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])N=CN2
(2)InChI: InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)
(3)InChIKey: NEJMFSBXFBFELK-UHFFFAOYSA-N