2-(chloromethyl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 65436
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: C(c1cc(ncc1)CCl)(F)(F)F
• Canonical SMILES: ClCc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-4-6-3-5(1-2-12-6)7(9,10)11/h1-3H,4H2
• InChIKey: KAGAMWQQBRRVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-(trifluoromethyl)pyridine
• Synonyms: 2-(Chloromethyl)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 215867-87-1
• MDL Number: MFCD10697599
• PubChem SID: 162031175
• PubChem CID: 18361870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2928255
• LogD (pH = 7.4): 2.3020172
• Log P: 2.302136
• Molar Refractivity: 39.2195 cm^3
• Polarizability: 14.451557 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 @ 760mmHg (lit) °C
• Boiling Point: 199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%