4-[2-chloro-5-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 66218
• Molecular Formular: C12H7ClF3N
• Molecular Mass: 257.6388896
• Monoisotopic Mass: 257.02191157
• SMILES: c1cc(ccn1)c1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1c1ccncc1)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3N/c13-11-2-1-9(12(14,15)16)7-10(11)8-3-5-17-6-4-8/h1-7H
• InChIKey: CYTHNPRWSZLPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-5-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 4-[2-chloro-5-(trifluoromethyl)phenyl]pyridine
• Synonyms: 4-[2-Chloro-5-(trifluoromethyl)phenyl]pyridine

Database IDs

• CAS Number: 4393-93-5
• MDL Number: MFCD15475198
• PubChem SID: 162031957
• PubChem CID: 46315296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8301284
• LogD (pH = 7.4): 3.8839493
• Log P: 3.884692
• Molar Refractivity: 59.8158 cm^3
• Polarizability: 23.254852 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%