5-(chloromethyl)-2-(trifluoromethyl)pyridine

• ChemBase ID: 10081
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1cc(ncc1CCl)C(F)(F)F
• Canonical SMILES: ClCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
• InChIKey: PRPAYPBERKUDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-(chloromethyl)-2-(trifluoromethyl)pyridine
• Synonyms: 5-(Chloromethyl)-2-(trifluoromethyl)pyridine 97%; 5-(Chloromethyl)-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 386715-33-9
• MDL Number: MFCD01862650
• PubChem SID: 160973388
• PubChem CID: 2773810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6064959
• LogD (pH = 7.4): 2.606514
• Log P: 2.6065142
• Molar Refractivity: 39.3697 cm^3
• Polarizability: 14.454223 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 92-94°C/6-8mm

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 98%