methyl 5-chloro-6-fluoropyridine-3-carboxylate

• ChemBase ID: 43618
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(C(=O)OC)cc(c(nc1)F)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)F
• InChI: InChI=1S/C7H5ClFNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
• InChIKey: CBLBXPUJKGKFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-fluoropyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-fluoronicotinate

Database IDs

• CAS Number: 1171918-85-6
• MDL Number: MFCD12498696
• PubChem SID: 162048381
• PubChem CID: 45588277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8997276
• LogD (pH = 7.4): 1.8997276
• Log P: 1.8997276
• Molar Refractivity: 41.9623 cm^3
• Polarizability: 15.65585 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72 °C; 71-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%