ethyl (phenylcarbamoyl)formate

• ChemBase ID: 146734
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: CCOC(=O)C(=O)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)
• InChIKey: YDGAUBHNAKCSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (phenylcarbamoyl)formate
• IUPAC Traditional name: oxanilic acid,ethyl ester
• Synonyms: Ethyl oxanilate; Oxanilic acid ethyl ester; 草酸乙酯

Database IDs

• CAS Number: 1457-85-8
• EC Number: 215-945-6
• MDL Number: MFCD00009118
• Beilstein Number: 2098703
• PubChem SID: 24850725; 162240926
• PubChem CID: 73826

CALCULATED PROPERTIES

• Acid pKa: 10.74072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9065833
• LogD (pH = 7.4): 1.9063975
• Log P: 1.9065857
• Molar Refractivity: 52.2336 cm^3
• Polarizability: 19.676647 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-70°C; 67-69 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%
• Linear Formula: C6H5NHCOCO2C2H5

DETAILS

Sigma Aldrich - 178217

Packaging
5 g in glass bottle