methyl 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 98014
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: n1c(cc(c(c1)C(F)(F)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-6(9)13-3-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: NJEVEXBNCLQMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: Methyl 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylate; 2-Chloro-4-(methoxycarbonyl)-5-(trifluoromethyl)pyridine; Methyl 2-chloro-5-(trifluoromethyl)isonicotinate

Database IDs

• CAS Number: 1246685-28-8
• PubChem SID: 162084487
• PubChem CID: 71299630

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: 17.330473 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon