2-chloro-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase ID: 7680
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1c(nc(cc1C(F)(F)F)Cl)C
• Canonical SMILES: Cc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c1-4-2-5(7(9,10)11)3-6(8)12-4/h2-3H,1H3
• InChIKey: SXLBWNSGCIEART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-6-methyl-4-(trifluoromethyl)pyridine
• Synonyms: 6-Chloro-4-(trifluoromethyl)-2-picoline; 2-Chloro-6-methyl-4-(trifluoromethyl)pyridine 97%; 2-Chloro-6-methyl-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 22123-14-4
• MDL Number: MFCD00052900
• PubChem SID: 160970987
• PubChem CID: 2736626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.588956
• LogD (pH = 7.4): 2.589013
• Log P: 2.5890138
• Molar Refractivity: 40.3324 cm^3
• Polarizability: 14.484825 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52°C/15mm; 91-93°C/69mm

Safety Information

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

Product Information

• Purity: 97%