methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 10055
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: c1c(ncc(c1C(F)(F)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-3-13-6(9)2-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: CFJDLJIDLYBQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-4-(trifluoromethyl)nicotinate; Methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate; 6-Chloro-3-(methoxycarbonyl)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 261635-79-4
• MDL Number: MFCD01941315
• PubChem SID: 160973362
• PubChem CID: 2775340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4611206
• LogD (pH = 7.4): 2.4611206
• Log P: 2.4611206
• Molar Refractivity: 47.7662 cm^3
• Polarizability: 17.333248 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/20mm

Safety Information

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