2,2,2-trifluoroethyl N-(3,4-dichlorophenyl)carbamate

• ChemBase ID: 251003
• Molecular Formular: C9H6Cl2F3NO2
• Molecular Mass: 288.0506496
• Monoisotopic Mass: 286.97276846
• SMILES: C(COC(=O)Nc1cc(c(cc1)Cl)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)OCC(F)(F)F
• InChI: InChI=1S/C9H6Cl2F3NO2/c10-6-2-1-5(3-7(6)11)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: RDKOSUXOQXDVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3,4-dichlorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3,4-dichlorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3,4-dichlorophenylcarbamate

Database IDs

• CAS Number: 1736-43-2
• MDL Number: MFCD00438640
• PubChem SID: 164306913
• PubChem CID: 795110

CALCULATED PROPERTIES

• Acid pKa: 12.895218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.993433
• LogD (pH = 7.4): 3.9934316
• Log P: 3.993433
• Molar Refractivity: 57.6043 cm^3
• Polarizability: 21.264639 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.489

Product Information

• Purity: 95%