methyl 5-chloro-3-fluoropyridine-2-carboxylate

• ChemBase ID: 98500
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: n1cc(cc(c1C(=O)OC)F)Cl
• Canonical SMILES: COC(=O)c1ncc(cc1F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
• InChIKey: CSCZOWZTTGYYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-fluoropyridine-2-carboxylate
• Synonyms: Methyl 5-chloro-3-fluoropicolinate; 5-Chloro-3-fluoro-2-(methoxycarbonyl)pyridine; Methyl 5-chloro-3-fluoropyridine-2-carboxylate

Database IDs

• CAS Number: 1200498-40-3
• PubChem SID: 162084920
• PubChem CID: 46311239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6916473
• LogD (pH = 7.4): 1.6916473
• Log P: 1.6916473
• Molar Refractivity: 40.5756 cm^3
• Polarizability: 15.643322 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon