methyl 3-chloropyridine-2-carboxylate

• ChemBase ID: 66796
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cccn1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3
• InChIKey: QRLHANNSPRAJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-chloropyridine-2-carboxylate
• Synonyms: Methyl 3-chloropicolinate

Database IDs

• CAS Number: 116383-98-3
• MDL Number: MFCD09750958
• PubChem SID: 162032532
• PubChem CID: 15324396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5489389
• LogD (pH = 7.4): 1.5489453
• Log P: 1.5489453
• Molar Refractivity: 40.3592 cm^3
• Polarizability: 15.835369 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+%