methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 44049
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: c1(c(C(F)(F)F)ccnc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)5-4(8(10,11)12)2-3-13-6(5)9/h2-3H,1H3
• InChIKey: FDASGHWJBUNFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 2-chloro-4-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 196708-48-2
• MDL Number: MFCD12827815
• PubChem SID: 162048812
• PubChem CID: 18374288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4611204
• LogD (pH = 7.4): 2.4611206
• Log P: 2.4611206
• Molar Refractivity: 47.7662 cm^3
• Polarizability: 17.346052 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%