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

• ChemBase ID: 157552
• Molecular Formular: C12H5BrClF3N2
• Molecular Mass: 349.5337096
• Monoisotopic Mass: 347.92767251
• SMILES: c1cc(ccc1c1c(c(c([nH]1)C(F)(F)F)Br)C#N)Cl
• Canonical SMILES: N#Cc1c([nH]c(c1Br)C(F)(F)F)c1ccc(cc1)Cl
• 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
• InChIKey: XNFIRYXKTXAHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
• Synonyms: 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1HH30-pyrrole-3-carbonitrile; Tralopyril; 4-溴代-2-(4-氯苯基)-5-(三氟甲基)-1HH30-吡咯-3-甲腈; 曲洛比利

Database IDs

• CAS Number: 122454-29-9
• MDL Number: MFCD13184274
• PubChem SID: 162251689
• PubChem CID: 183559

CALCULATED PROPERTIES

• Acid pKa: 10.245621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.647093
• LogD (pH = 7.4): 4.6465564
• Log P: 4.6470995
• Molar Refractivity: 69.8309 cm^3
• Polarizability: 26.777885 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H5BrClF3N2

DETAILS

Sigma Aldrich - 32418

Legal Information
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