methyl N-phenylcarbamate

• ChemBase ID: 251065
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(Nc1ccccc1)OC
• Canonical SMILES: COC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
• InChIKey: IAGUPODHENSJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-phenylcarbamate
• IUPAC Traditional name: methyl N-phenylcarbamate
• Synonyms: methyl N-phenylcarbamate

Database IDs

• CAS Number: 2603-10-3
• MDL Number: MFCD00027552
• PubChem SID: 164306975
• PubChem CID: 17451

CALCULATED PROPERTIES

• Acid pKa: 13.056842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8302473
• LogD (pH = 7.4): 1.8302464
• Log P: 1.8302473
• Molar Refractivity: 42.5446 cm^3
• Polarizability: 15.901345 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%