methyl N-benzylcarbamate

• ChemBase ID: 53478
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(NCc1ccccc1)OC
• Canonical SMILES: COC(=O)NCc1ccccc1
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
• InChIKey: ZWZIHLRSOOMEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-benzylcarbamate
• IUPAC Traditional name: methyl N-benzylcarbamate
• Synonyms: Methyl benzylcarbamate

Database IDs

• MDL Number: MFCD00025856
• PubChem SID: 162058241
• PubChem CID: 232620

CALCULATED PROPERTIES

• Acid pKa: 14.682689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5371519
• LogD (pH = 7.4): 1.5371519
• Log P: 1.5371519
• Molar Refractivity: 45.5988 cm^3
• Polarizability: 17.750347 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false