ethyl [(4-fluorophenyl)carbamoyl]formate

• ChemBase ID: 40732
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(C(=O)OCC)Nc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: OUBZLXSQKQMFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(4-fluorophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(4-fluorophenyl)carbamoyl]formate
• Synonyms: Ethyl 2-(4-fluoroanilino)-2-oxoacetate

Database IDs

• CAS Number: 69065-91-4
• MDL Number: MFCD00119045
• PubChem SID: 162045495
• PubChem CID: 2774365

CALCULATED PROPERTIES

• Acid pKa: 10.871971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.049286
• LogD (pH = 7.4): 2.0491486
• Log P: 2.0492876
• Molar Refractivity: 52.45 cm^3
• Polarizability: 19.430838 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%