CAS No.2622-74-4,2-(4-BROMOPHENYL)BENZIMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2622-74-4
Name:	2-(4-BROMOPHENYL)BENZIMIDAZOLE
Article Data:	187

Formula:	C₁₃H₉BrN₂
Molecular Weight:	273.132
Synonyms:	2-(4-Bromophenyl)benzimidazole;1H-Benzimidazole, 2-(4-bromophenyl)-;
Density:	1.546 g/cm³
Melting Point:	299 °C
Boiling Point:	435 °C at 760 mmHg
Flash Point:	216.9 °C
PSA:	28.68000
LogP:	3.99240

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Specification

The IUPAC name of 2-(4-Bromophenyl)benzimidazole is 2-(4-bromophenyl)-1H-benzimidazole. With the CAS registry number 2622-74-4, it is also named as 1H-Benzimidazole, 2-(4-bromophenyl)-. In addition, its molecular formula is C₁₃H₉BrN₂ and molecular weight is 273.13.

The other characteristics of 2-(4-Bromophenyl)benzimidazole can be summarized as: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 597.07; (6)ACD/BCF (pH 7.4): 890.32; (7)ACD/KOC (pH 5.5): 3010.09; (8)ACD/KOC (pH 7.4): 4488.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 68.9 cm³; (15)Molar Volume: 176.5 cm³; (16)Polarizability: 27.31×10^-24cm³; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.546 g/cm³; (19)Flash Point: 216.9 °C; (20)Melting Point: 299 °C; (21)Enthalpy of Vaporization: 69.12 kJ/mol; (22)Boiling Point: 435 °C at 760 mmHg; (23)Vapour Pressure: 9.06E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc3ccc(c2nc1ccccc1n2)cc3
(2)InChI: InChI=1/C13H9BrN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
(3)InChIKey: YRWMGOSKROWAIT-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C13H9BrN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
(5)Std. InChIKey: YRWMGOSKROWAIT-UHFFFAOYSA-N