ethyl [(4-nitrophenyl)carbamoyl]formate

• ChemBase ID: 168682
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: c1c(ccc(c1)NC(=O)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-2-17-10(14)9(13)11-7-3-5-8(6-4-7)12(15)16/h3-6H,2H2,1H3,(H,11,13)
• InChIKey: LZAMLGBMDVNTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(4-nitrophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(4-nitrophenyl)carbamoyl]formate
• Synonyms: 2-[(4-Nitrophenyl)amino]-2-oxo-acetic Acid Ethyl Ester; 4'-Nitro-oxanilic Acid Ethyl Ester; N-(4-Nitrophenyl)oxamic Acid Ethyl Ester; NSC 11343; NSC 55318; Oxalic Acid Monoethyl Ester N-(4-Nitrophenyl)amide; Ethyl (4-Nitrophenylamino) Oxoacetate; ethyl 0-[(4-nitrophenyl)carbamoyl]formate

Database IDs

• CAS Number: 5416-11-5
• MDL Number: MFCD00604199
• PubChem SID: 162262814
• PubChem CID: 223590

CALCULATED PROPERTIES

• Acid pKa: 10.348123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.846564
• LogD (pH = 7.4): 1.8461051
• Log P: 1.8465699
• Molar Refractivity: 59.5583 cm^3
• Polarizability: 21.672934 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 172 - 174°C; 172-173°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%