3-chloro-2-methyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 22500
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1(C)c(Cl)cc(C(F)(F)F)cn1
• Canonical SMILES: Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c1-4-6(8)2-5(3-12-4)7(9,10)11/h2-3H,1H3
• InChIKey: NKYBAQUYKRUCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-methyl-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-methyl-5-trifluoromethylpyridine; 3-Chloro-2-methyl-5-(trifluoromethyl)pyridine 97%

Database IDs

• CAS Number: 175277-30-2
• MDL Number: MFCD00068123
• PubChem SID: 160985807
• PubChem CID: 2736627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3671167
• LogD (pH = 7.4): 2.368815
• Log P: 2.3688366
• Molar Refractivity: 39.2711 cm^3
• Polarizability: 14.444253 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: liquid
• Boiling Point: 56-59°C/15mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false