methyl [(4-methylphenyl)carbamoyl]formate

• ChemBase ID: 254503
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C(=O)OC)Nc1ccc(cc1)C
• Canonical SMILES: COC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C10H11NO3/c1-7-3-5-8(6-4-7)11-9(12)10(13)14-2/h3-6H,1-2H3,(H,11,12)
• InChIKey: WKCBGTDLRXXYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl [(4-methylphenyl)carbamoyl]formate
• IUPAC Traditional name: methyl [(4-methylphenyl)carbamoyl]formate
• Synonyms: methyl 0-[(4-methylphenyl)carbamoyl]formate

Database IDs

• MDL Number: MFCD11857760
• PubChem SID: 164310413
• PubChem CID: 10726432

CALCULATED PROPERTIES

• Acid pKa: 10.909273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0631976
• LogD (pH = 7.4): 2.0630715
• Log P: 2.063199
• Molar Refractivity: 52.5262 cm^3
• Polarizability: 19.601618 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.45

Product Information

• Purity: 95%