N-[4-(benzyloxy)phenyl]-2-chloroacetamide

• ChemBase ID: 229231
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: C(=O)(Nc1ccc(OCc2ccccc2)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14ClNO2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: TUTQONMCEZLRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(benzyloxy)phenyl]-2-chloroacetamide
• Synonyms: N-(4-Benzyloxy-phenyl)-2-chloro-acetamide

Database IDs

• CAS Number: 19514-92-2
• MDL Number: MFCD00791335
• PubChem SID: 164285141
• PubChem CID: 794748

CALCULATED PROPERTIES

• Acid pKa: 13.948011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3151019
• LogD (pH = 7.4): 3.3151016
• Log P: 3.3151019
• Molar Refractivity: 76.75 cm^3
• Polarizability: 29.13301 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%