4-(Imidazol-1-yl)benzonitrile supplier

Name
4-(1H-IMIDAZOL-1-YL)BENZONITRILE
EINECS
CAS No. 25372-03-6
Article Data62
CAS DataBase
Density 1.137 g/cm³
Solubility
Melting Point 151-153 °C
Formula C₁₆H₂₇Cl₂N₃O
Boiling Point 358.1 °C at 760 mmHg
Molecular Weight 169.186
Flash Point 170.401 °C
Transport Information
Appearance off-white crystalline powder
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms Benzonitrile,p-imidazol-1-yl- (8CI);1-(4-Cyanophenyl)-1H-imidazole;1-(4-Cyanophenyl)imidazole;4-(1-Imidazolyl)benzonitrile;N-(4-Cyanophenyl)imidazole;4-imidazol-1-ylbenzonitrile;4-(1H-imidazol-1-yl)benzonitrile;4-Imidazol-1-yl-benzonitrile;benzonitrile, 4-(1H-imidazol-1-yl)-;Benzonitrile, p-imidazol-1-yl-;p-Imidazol-1-ylbenzonitrile;1-(4-Cyanophenyl)imidazole;4-(1H-imidazol-1-yl)benzenecarbonitrile;
PSA 41.61000
LogP 1.74398

4-(Imidazol-1-yl)benzonitrile Specification

The 4-(Imidazol-1-yl)benzonitrile, with the CAS registry number 25372-03-6, has the systematic name of 4-(1H-imidazol-1-yl)benzonitrile. It is a kind of off-white crystalline powder, and belongs to the product categories of Phenyls and Phenyl-Het. And the molecular formula of the chemical is C₁₆H₂₇Cl₂N₃O.

The characteristics of 4-(Imidazol-1-yl)benzonitrile are as followings: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.853; (4)ACD/LogD (pH 7.4): 0.939; (5)ACD/BCF (pH 5.5): 2.496; (6)ACD/BCF (pH 7.4): 3.044; (7)ACD/KOC (pH 5.5): 63.273; (8)ACD/KOC (pH 7.4): 77.147; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å²; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 52.456 cm³; (15)Molar Volume: 148.766 cm³; (16)Polarizability: 20.795×10^-24cm³; (17)Surface Tension: 48.157 dyne/cm; (18)Density: 1.137 g/cm³; (19)Flash Point: 170.401 °C; (20)Enthalpy of Vaporization: 60.36 kJ/mol; (21)Boiling Point: 358.146 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ccc1C#N)n2ccnc2
(2)InChI: InChI=1/C10H7N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H
(3)InChIKey: GYFGZFJGMRRTTP-UHFFFAOYAI

Product Name

4-(1H-IMIDAZOL-1-YL)BENZONITRILE

4-(Imidazol-1-yl)benzonitrile Specification

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