methyl 4-[5-(chloromethyl)pyridin-2-yl]benzoate

• ChemBase ID: 40698
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: n1c(c2ccc(C(=O)OC)cc2)ccc(c1)CCl
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cn1)CCl
• InChI: InChI=1S/C14H12ClNO2/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(8-15)9-16-13/h2-7,9H,8H2,1H3
• InChIKey: ZLQQSIUJKPYNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(chloromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-(chloromethyl)pyridin-2-yl]benzoate
• Synonyms: methyl 4-[5-(chloromethyl)-2-pyridinyl]benzenecarboxylate; Methyl 4-[5-(chloromethyl)-2-pyridinyl]-benzenecarboxylate; Methyl 4-[5-(chloromethyl)pyridin-2-yl]benzoate

Database IDs

• MDL Number: MFCD06200934
• PubChem SID: 162045461
• PubChem CID: 2763590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.368364
• LogD (pH = 7.4): 3.3792276
• Log P: 3.379368
• Molar Refractivity: 70.5575 cm^3
• Polarizability: 28.44955 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C; 80-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%