2,2,2-trifluoroethyl N-(4-bromo-2-chlorophenyl)carbamate

• ChemBase ID: 280749
• Molecular Formular: C9H6BrClF3NO2
• Molecular Mass: 332.5016496
• Monoisotopic Mass: 330.92225278
• SMILES: C(=O)(Nc1c(cc(cc1)Br)Cl)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Br)OCC(F)(F)F
• InChI: InChI=1S/C9H6BrClF3NO2/c10-5-1-2-7(6(11)3-5)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: IKQGFJLFTBMAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-bromo-2-chlorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-bromo-2-chlorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-bromo-2-chlorophenyl)carbamate

Database IDs

• MDL Number: MFCD11643806
• PubChem SID: 180666280
• PubChem CID: 43237094

CALCULATED PROPERTIES

• Acid pKa: 12.3173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1581407
• LogD (pH = 7.4): 4.158136
• Log P: 4.1581407
• Molar Refractivity: 60.4223 cm^3
• Polarizability: 22.42335 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.704

Product Information

• Purity: 95%