N-[3-(hydroxymethyl)phenyl]benzamide

• ChemBase ID: 267118
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(Nc1cc(CO)ccc1)c1ccccc1
• Canonical SMILES: OCc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-10-11-5-4-8-13(9-11)15-14(17)12-6-2-1-3-7-12/h1-9,16H,10H2,(H,15,17)
• InChIKey: QSLDWTSTSNGXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)phenyl]benzamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)phenyl]benzamide
• Synonyms: N-[3-(hydroxymethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD13238529
• PubChem SID: 164323028
• PubChem CID: 9300318

CALCULATED PROPERTIES

• Acid pKa: 11.878105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2977808
• LogD (pH = 7.4): 2.2977672
• Log P: 2.2977808
• Molar Refractivity: 68.4074 cm^3
• Polarizability: 25.391788 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%