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

• ChemBase ID: 262643
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: C(=O)(Nc1c(Cl)cccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1Cl)OCC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c10-6-3-1-2-4-7(6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: GUFDGCRYPXVYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01013364
• PubChem SID: 164318553
• PubChem CID: 39871466

CALCULATED PROPERTIES

• Acid pKa: 12.335494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.389388
• LogD (pH = 7.4): 3.3893836
• Log P: 3.3893883
• Molar Refractivity: 52.7995 cm^3
• Polarizability: 19.24374 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%