3-chloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 29821
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1c(c(ccn1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnccc1C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
• InChIKey: YNYROPYZSZBORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 81565-19-7
• MDL Number: MFCD07368053
• PubChem SID: 160993128
• PubChem CID: 12140226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.235994
• LogD (pH = 7.4): 2.237448
• Log P: 2.2374666
• Molar Refractivity: 34.6796 cm^3
• Polarizability: 12.752461 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 98%