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1H-Pyrrole-3-carbonitrile,4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)- (122454-29-9)

Identification
Name:1H-Pyrrole-3-carbonitrile,4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-
Synonyms:4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile;4-Bromo-2-(p-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;AC303268;CL 303268;Econea;Tralopyril;
CAS:122454-29-9
Molecular Formula: C12H5BrClF3N2
Molecular Weight: 349.53371
InChI: InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
Molecular Structure: (C12H5BrClF3N2) 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile;4-Bromo-2-(p-chlorophenyl)-...
Properties
Density:1.78 g/cm3
Refractive index:1.606
Water Solubility:soluble in water
Solubility:soluble in water
Appearance:Beige to slightly brown powder
Specification:

The IUPAC name of 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile. With the CAS registry number 122454-29-9, it is also named as Tralopyril. The product's molecular formula is C12H5BrClF3N2 and molecular weight is 349.53. In addition, it is beige to slightly brown powder and soluble in water.

The other characteristics of 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile can be summarized as: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.29; (4)ACD/LogD (pH 7.4): 5.29; (5)ACD/BCF (pH 5.5): 6148.4; (6)ACD/BCF (pH 7.4): 6139.68; (7)ACD/KOC (pH 5.5): 17930.21; (8)ACD/KOC (pH 7.4): 17904.75; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.72 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 67.48 cm3; (15)Molar Volume: 195.5 cm3; (16)Polarizability: 26.75×10-24cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.78 g/cm3; (19)Flash Point: 226.3 °C; (20)Enthalpy of Vaporization: 70.95 kJ/mol; (21)Boiling Point: 450.6 °C at 760 mmHg; (22)Vapour Pressure: 2.61E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:Brc2c(C#N)c(c1ccc(Cl)cc1)nc2C(F)(F)F
InChI:InChI=1/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
InChIKey:XNFIRYXKTXAHAC-UHFFFAOYAJ
Std. InChI:InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
Std. InChIKey:XNFIRYXKTXAHAC-UHFFFAOYSA-N

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