2-methyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 29801
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1(ccc(cn1)C(F)(F)F)C
• Canonical SMILES: Cc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H6F3N/c1-5-2-3-6(4-11-5)7(8,9)10/h2-4H,1H3
• InChIKey: ZBCOTWQYKCHKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyridine
• Synonyms: 2-Methyl-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 31181-54-1
• MDL Number: MFCD11100538
• PubChem SID: 160993108
• PubChem CID: 18361873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6938726
• LogD (pH = 7.4): 1.763817
• Log P: 1.7647921
• Molar Refractivity: 34.4663 cm^3
• Polarizability: 12.424535 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%