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

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Name

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

EINECS N/A
CAS No. 122454-29-9 Density 1.78 g/cm3
PSA 39.58000 LogP 4.98808
Solubility soluble in water Melting Point N/A
Formula C12H5BrClF3N2 Boiling Point 450.6 ºC at 760 mmHg
Molecular Weight 349.537 Flash Point 226.3 ºC
Transport Information N/A Appearance Beige to slightly brown powder
Safety 60-61 Risk Codes 50/53
Molecular Structure Molecular Structure of 122454-29-9 (4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile) Hazard Symbols N
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;

Article Data 18

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