ethyl [(2-methylphenyl)carbamoyl]formate

• ChemBase ID: 60206
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1c(C)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C11H13NO3/c1-3-15-11(14)10(13)12-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,12,13)
• InChIKey: OVFYTRYWFURUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-methylphenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-methylphenyl)carbamoyl]formate
• Synonyms: Ethyl [(2-methylphenyl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD00966377
• PubChem SID: 162025947
• PubChem CID: 366755

CALCULATED PROPERTIES

• Acid pKa: 10.824263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.420005
• LogD (pH = 7.4): 2.4198518
• Log P: 2.420007
• Molar Refractivity: 57.2748 cm^3
• Polarizability: 21.43644 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false