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1792-40-1

Basic Information
CAS No.: 1792-40-1
Name: 2-METHYL-5-NITRO-1H-BENZIMIDAZOLE
Article Data: 76
Molecular Structure:
Molecular Structure of 1792-40-1 (2-METHYL-5-NITRO-1H-BENZIMIDAZOLE)
Formula: C8H7N3O2
Molecular Weight: 177.162
Synonyms: 1H-Benzimidazole,2-methyl-5-nitro- (9CI);Benzimidazole, 2-methyl-5(or 6)-nitro- (6CI,7CI);Benzimidazole, 2-methyl-5-nitro- (8CI);2-Methyl-5-nitro-1H-benzimidazole;2-Methyl-5-nitro-1H-benzoimidazole;2-Methyl-5-nitrobenzimidazole;2-Methyl-6-nitrobenzimidazole;5-Nitro-2-methylbenzimidazole;NSC 38853;
EINECS: 217-259-2
Density: 1.437g/cm3
Melting Point: 223-225 °C
Boiling Point: 446 °C at 760 mmHg
Flash Point: 223.5 °C
Hazard Symbols: Xn
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 74.50000
LogP: 2.30270
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Specification

The 1H-Benzimidazole,2-methyl-6-nitro-, with the CAS registry number 1792-40-1, is also known as 5-Nitro-2-methylbenzimidazole. It belongs to the product category of Benzimidazole. Its EINECS number is 217-259-2. This chemical's molecular formula is C8H7N3O2 and molecular weight is 177.16. What's more, its systematic name is 2-methyl-6-nitro-1H-benzimidazole. Its classification code is Mutation data.

Physical properties of 1H-Benzimidazole,2-methyl-6-nitro- are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 16.32; (6)ACD/BCF (pH 7.4): 17.24; (7)ACD/KOC (pH 5.5): 251.56; (8)ACD/KOC (pH 7.4): 265.83; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 47.99 cm3; (15)Molar Volume: 123.2 cm3; (16)Polarizability: 19.02×10-24cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.437 g/cm3; (19)Flash Point: 223.5 °C; (20)Enthalpy of Vaporization: 67.69 kJ/mol; (21)Boiling Point: 446 °C at 760 mmHg; (22)Vapour Pressure: 9.96E-08 mmHg at 25°C.

Preparation of 1H-Benzimidazole,2-methyl-6-nitro-: this chemical can be prepared by 4-nitro-benzene-1,2-diamine and malonic acid by heating. This reaction will need reagent 4N HCl with the reaction time of 2.5 hours. The yield is about 90%.

1H-Benzimidazole,2-methyl-6-nitro- can be prepared by 4-nitro-benzene-1,2-diamine and malonic acid by heating

Uses of 1H-Benzimidazole,2-methyl-6-nitro-: it can be used to produce 2-methyl-1(3)H-benzoimidazol-5-ylamine at the temperature of 90 °C. It will need reagent aq. HI with the reaction time of 2 hours. The yield is about 80%.

1H-Benzimidazole,2-methyl-6-nitro- can be used to produce 2-methyl-1(3)H-benzoimidazol-5-ylamine at the temperature of 90 °C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC2=C(N1)C=C(C=C2)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
(3)InChIKey: RKRXTVLCZDPERO-UHFFFAOYSA-N