methyl N-[4-(hydroxymethyl)phenyl]carbamate

• ChemBase ID: 246379
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(Nc1ccc(cc1)CO)OC
• Canonical SMILES: OCc1ccc(cc1)NC(=O)OC
• InChI: InChI=1S/C9H11NO3/c1-13-9(12)10-8-4-2-7(6-11)3-5-8/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: UHCHIYYHZLRBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[4-(hydroxymethyl)phenyl]carbamate
• IUPAC Traditional name: methyl N-[4-(hydroxymethyl)phenyl]carbamate
• Synonyms: methyl N-[4-(hydroxymethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD20414134
• PubChem SID: 164302289
• PubChem CID: 64793961

CALCULATED PROPERTIES

• Acid pKa: 13.042506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0628976
• LogD (pH = 7.4): 1.0628966
• Log P: 1.0628976
• Molar Refractivity: 49.3605 cm^3
• Polarizability: 18.377884 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%