2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile supplier

Name
2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
EINECS
CAS No. 122454-23-3
Article Data14
CAS DataBase
Density 1.481 g/cm³
Solubility
Melting Point
Formula C₁₂H₆ClF₃N₂
Boiling Point 414.233 °C at 760 mmHg
Molecular Weight 270.641
Flash Point 204.321 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;2-(p-Chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;AC 303267;CL303267;
PSA 39.58000
LogP 4.22558

2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile Specification

The 2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile, with the cas registry number 122454-23-3, has the systematic name of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile. The molecular formula of the chemical is C₁₂H₆ClF₃N₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3245; (6)ACD/BCF (pH 7.4): 3244; (7)ACD/KOC (pH 5.5): 11347; (8)ACD/KOC (pH 7.4): 11346; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.58 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 59.769 cm³; (15)Molar Volume: 182.695 cm³; (16)Polarizability: 23.694×10^-24cm³; (17)Surface Tension: 49.897 dyne/cm; (18)Density: 1.481 g/cm³; (19)Flash Point: 204.321 °C; (20)Enthalpy of Vaporization: 66.713 kJ/mol; (21)Boiling Point: 414.233 °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: N#Cc2c(c1ccc(Cl)cc1)nc(c2)C(F)(F)F
(2)InChI: InChI=1/C12H6ClF3N2/c13-9-3-1-7(2-4-9)11-8(6-17)5-10(18-11)12(14,15)16/h1-5,18H
(3)InChIKey: ZXLQPJBQKJYNGN-UHFFFAOYAS

Product Name

2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile Specification

Related Products

Hot Products