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

• ChemBase ID: 68884
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(c(c(ccn1)C(=O)OC)F)Cl
• Canonical SMILES: COC(=O)c1ccnc(c1F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c1-12-7(11)4-2-3-10-6(8)5(4)9/h2-3H,1H3
• InChIKey: ZVEGSWOSYWFZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 628691-95-2
• MDL Number: MFCD04972402
• PubChem SID: 162034614
• PubChem CID: 24820381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7259741
• LogD (pH = 7.4): 1.7259741
• Log P: 1.7259742
• Molar Refractivity: 42.0089 cm^3
• Polarizability: 15.699627 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%