methyl 6-chloropyridine-2-carboxylate

• ChemBase ID: 44656
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1c(C(=O)OC)cccc1Cl
• Canonical SMILES: COC(=O)c1cccc(n1)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
• InChIKey: TWUXBVMXSBEKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloropyridine-2-carboxylate
• Synonyms: Methyl 6-chloro-2-pyridinecarboxylate; methyl 6-chloropicolinate; methyl 6-chloropyridine-2-carboxylate

Database IDs

• CAS Number: 6636-55-1
• MDL Number: MFCD00155391
• PubChem SID: 162049419
• PubChem CID: 242723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7691225
• LogD (pH = 7.4): 1.7691225
• Log P: 1.7691225
• Molar Refractivity: 41.4205 cm^3
• Polarizability: 15.863558 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 94 °C; 93-94°C
• Hydrophobicity(logP): 1.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%