methyl 4-chloro-3-fluoropyridine-2-carboxylate

• ChemBase ID: 238210
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(c(c(ccn1)Cl)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c1-12-7(11)6-5(9)4(8)2-3-10-6/h2-3H,1H3
• InChIKey: KEROPLWMUGCPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-3-fluoropyridine-2-carboxylate
• Synonyms: methyl 4-chloro-3-fluoropyridine-2-carboxylate

Database IDs

• MDL Number: MFCD16293406
• PubChem SID: 164294120
• PubChem CID: 59200355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6916467
• LogD (pH = 7.4): 1.6916473
• Log P: 1.6916473
• Molar Refractivity: 40.5756 cm^3
• Polarizability: 15.651341 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%