2-methyl-3-(trifluoromethyl)pyridine

• ChemBase ID: 51937
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1(c(cccn1)C(F)(F)F)C
• Canonical SMILES: Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H6F3N/c1-5-6(7(8,9)10)3-2-4-11-5/h2-4H,1H3
• InChIKey: NUSPNQIVLCBYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)pyridine
• Synonyms: 2-Methyl-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 13632-08-1
• MDL Number: MFCD12546975
• PubChem SID: 162056700
• PubChem CID: 14761443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6508535
• LogD (pH = 7.4): 1.763137
• Log P: 1.7647921
• Molar Refractivity: 34.4663 cm^3
• Polarizability: 12.425156 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%