phenyl 2-chloropyridine-4-carboxylate

• ChemBase ID: 86850
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O(c1ccccc1)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-11-8-9(6-7-14-11)12(15)16-10-4-2-1-3-5-10/h1-8H
• InChIKey: VPERXSXVMCFDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: phenyl 2-chloropyridine-4-carboxylate
• Synonyms: phenyl 2-chloroisonicotinate

Database IDs

• MDL Number: MFCD00833287
• PubChem SID: 162073966
• PubChem CID: 2800453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2412302
• LogD (pH = 7.4): 3.2412307
• Log P: 3.2412307
• Molar Refractivity: 61.5701 cm^3
• Polarizability: 23.527304 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true