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

• ChemBase ID: 251001
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: C(COC(=O)Nc1ccc(Cl)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)OCC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c10-6-1-3-7(4-2-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: XRRXDEMRTNDOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 782-94-5
• MDL Number: MFCD00454228
• PubChem SID: 164306911
• PubChem CID: 9106578

CALCULATED PROPERTIES

• Acid pKa: 13.004376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3893883
• LogD (pH = 7.4): 3.3893871
• Log P: 3.3893883
• Molar Refractivity: 52.7995 cm^3
• Polarizability: 19.229233 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.822

Product Information

• Purity: 95%