ethyl [(4-bromophenyl)carbamoyl]formate

• ChemBase ID: 84672
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: N(c1ccc(cc1)Br)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: RWWFLEVLFXJHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(4-bromophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(4-bromophenyl)carbamoyl]formate
• Synonyms: N-(4-Bromophenyl)oxamic acid ethyl ester; Ethyl (4-bromoanilino)oxoacetate; Ethyl N-(4-bromophenyl)oxamate; ethyl 2-(4-bromoanilino)-2-oxoacetate; (4-溴苯基)草氨酸乙酯

Database IDs

• CAS Number: 24451-15-8
• MDL Number: MFCD00728542
• PubChem SID: 162071788
• PubChem CID: 2794843

CALCULATED PROPERTIES

• Acid pKa: 10.714058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.675336
• LogD (pH = 7.4): 2.6751382
• Log P: 2.6753383
• Molar Refractivity: 59.8564 cm^3
• Polarizability: 22.597696 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否