3-(chloromethyl)-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 261816
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: C(=O)(NCc1occc1)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C13H12ClNO2/c14-8-10-3-1-4-11(7-10)13(16)15-9-12-5-2-6-17-12/h1-7H,8-9H2,(H,15,16)
• InChIKey: TUVXAIHKJMJPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
• Synonyms: 3-(chloromethyl)-N-(furan-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD11208352
• PubChem SID: 164317726
• PubChem CID: 43156225

CALCULATED PROPERTIES

• Acid pKa: 14.639203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.419524
• LogD (pH = 7.4): 2.419524
• Log P: 2.419524
• Molar Refractivity: 66.9035 cm^3
• Polarizability: 25.136232 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.567

Product Information

• Purity: 95%