CAS No.122454-29-9,4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122454-29-9
Name:	4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
Article Data:	18

Formula:	C₁₂H₅BrClF₃N₂
Molecular Weight:	349.537
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;
Density:	1.78 g/cm³
Boiling Point:	450.6 ºC at 760 mmHg
Flash Point:	226.3 ºC
Solubility:	soluble in water
Appearance:	Beige to slightly brown powder
Hazard Symbols:	N
Risk Codes:	50/53
Safety:	60-61
PSA:	39.58000
LogP:	4.98808

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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