methyl 4-[(6-chloropyridin-3-yl)methyl]benzoate

• ChemBase ID: 65986
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: C(=O)(c1ccc(Cc2cnc(Cl)cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H12ClNO2/c1-18-14(17)12-5-2-10(3-6-12)8-11-4-7-13(15)16-9-11/h2-7,9H,8H2,1H3
• InChIKey: JGEBRMTWXVJTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(6-chloropyridin-3-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(6-chloropyridin-3-yl)methyl]benzoate
• Synonyms: 1-Chloro-5-[4-(methoxycarbonyl)benzyl]pyridine; Methyl 4-[(6-chloropyridin-3-yl)methyl]benzoate

Database IDs

• MDL Number: MFCD22126099
• PubChem SID: 162031725
• PubChem CID: 66545095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6750362
• LogD (pH = 7.4): 3.6750658
• Log P: 3.6750662
• Molar Refractivity: 71.5297 cm^3
• Polarizability: 27.136097 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 83 °C; 80-83°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%