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

• ChemBase ID: 98499
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: Fc1c(ncc(c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
• InChIKey: KDMTVIVGDHCOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-fluoropyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-5-fluoropyridine-3-carboxylate; 2-Chloro-3-fluoro-5-(methoxycarbonyl)pyridine; Methyl 6-chloro-5-fluoronicotinate

Database IDs

• CAS Number: 78686-78-9
• PubChem SID: 162084919
• PubChem CID: 12677297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7259741
• LogD (pH = 7.4): 1.7259742
• Log P: 1.7259742
• Molar Refractivity: 42.0089 cm^3
• Polarizability: 15.70129 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon