methyl 5-chloropyridine-2-carboxylate

• ChemBase ID: 51516
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1c(C(=O)OC)ccc(c1)Cl
• Canonical SMILES: COC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
• InChIKey: QHFFLLBWCXVJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloropyridine-2-carboxylate
• Synonyms: Methyl 5-chloropyridine-2-carboxylate; Methyl 5-chloro-2-pyridinecarboxylate; 5-CHLOROPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 132308-19-1
• MDL Number: MFCD09702466
• PubChem SID: 162056279
• PubChem CID: 11298216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.548943
• LogD (pH = 7.4): 1.5489453
• Log P: 1.5489453
• Molar Refractivity: 40.3592 cm^3
• Polarizability: 15.821242 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%