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958863-76-8

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Basic Information
CAS No.: 958863-76-8
Name: 4-bromo-1-methyl-1H-benzo[d]imidazole-2-carbaldehyde
Molecular Structure:
Molecular Structure of 958863-76-8 (4-bromo-1-methyl-1H-benzo[d]imidazole-2-carbaldehyde)
Formula: C9H7BrN2O
Molecular Weight: 239.071
Synonyms: LogP
Density: 1.65 g/cm3
Boiling Point: 389.148 °C at 760 mmHg
Flash Point: 189.15 °C
PSA: 34.89000
LogP: 2.14830
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Specification

The 4-Bromo-1-methyl-1H-benzo[d]imidazole-2-carbaldehyde with cas registry number of 958863-76-8, has the systematic name of 4-bromo-1-methyl-benzimidazole-2-carbaldehyde.

Physical properties about this chemical are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.245; (4)ACD/LogD (pH 7.4): 2.245; (5)ACD/BCF (pH 5.5): 29.944; (6)ACD/BCF (pH 7.4): 29.957; (7)ACD/KOC (pH 5.5): 396.553; (8)ACD/KOC (pH 7.4): 396.725; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 54.155 cm3; (15)Molar Volume: 144.872 cm3; (16)Polarizability: 21.469×10-24cm3; (17)Surface Tension: 51.355 dyne/cm; (18)Enthalpy of Vaporization: 63.845 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c2cccc(c2nc1C=O)Br;
(2)InChI: InChI=1/C9H7BrN2O/c1-12-7-4-2-3-6(10)9(7)11-8(12)5-13/h2-5H,1H3;
(3)InChIKey: ASNYHGBIYZZGDU-UHFFFAOYAL;
(4)Std. InChI: InChI=1S/C9H7BrN2O/c1-12-7-4-2-3-6(10)9(7)11-8(12)5-13/h2-5H,1H3;
(5)Std. InChIKey: ASNYHGBIYZZGDU-UHFFFAOYSA-N