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2-(4-Bromo-phenyl)-1h-imidazole

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Name

2-(4-Bromo-phenyl)-1h-imidazole

EINECS 200-002-4
CAS No. 176961-53-8 Density 1.566 g/cm3
PSA 28.68000 LogP 2.83920
Solubility N/A Melting Point N/A
Formula C9H7BrN2 Boiling Point 383.41 °C at 760 mmHg
Molecular Weight 223.072 Flash Point 185.68 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 176961-53-8 (2-(4-BROMO-PHENYL)-1H-IMIDAZOLE) Hazard Symbols N/A
Synonyms

2-(4-Bromophenyl)-1H-imidazole;2-(4-bromophenyl)-1H-imidazole;1H-imidazole, 2-(4-bromophenyl)-;

Article Data 16

2-(4-Bromo-phenyl)-1h-imidazole 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

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