Name: 2-(4-BROMO-PHENYL)-1H-IMIDAZOLE
SKU: 176961-53-8

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Basic Information

Molecular Structure:
CAS No.:	176961-53-8
Name:	2-(4-BROMO-PHENYL)-1H-IMIDAZOLE
Article Data:	16

Formula:	C₉H₇BrN₂
Molecular Weight:	223.072
Synonyms:	2-(4-Bromophenyl)-1H-imidazole;2-(4-bromophenyl)-1H-imidazole;1H-imidazole, 2-(4-bromophenyl)-;
EINECS:	200-002-4
Density:	1.566 g/cm³
Boiling Point:	383.41 °C at 760 mmHg
Flash Point:	185.68 °C
PSA:	28.68000
LogP:	2.83920

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Specification

The 1H-Imidazole,2-(4-bromophenyl)-, with the CAS registry number 176961-53-8, has the systematic name and IUPAC name of 2-(4-bromophenyl)-1H-imidazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₇BrN₂.

The characteristics of 1H-Imidazole,2-(4-bromophenyl)- are as followings: (1)D/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 65; (7)ACD/KOC (pH 5.5): 40; (8)ACD/KOC (pH 7.4): 646; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.68 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 51.059 cm³; (15)Molar Volume: 142.449 cm³; (16)Polarizability: 20.242×10^-24cm³; (17)Surface Tension: 53.292 dyne/cm; (18)Density: 1.566 g/cm³; (19)Flash Point: 185.68 °C; (20)Enthalpy of Vaporization: 60.721 kJ/mol; (21)Boiling Point: 383.41 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(c1nccn1)cc2
(2)InChI: InChI=1/C9H7BrN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)
(3)InChIKey: IRIGPPDONXVEHU-UHFFFAOYAN