2,2,2-trifluoroethyl N-(2,5-dichlorophenyl)carbamate

• ChemBase ID: 266614
• Molecular Formular: C9H6Cl2F3NO2
• Molecular Mass: 288.0506496
• Monoisotopic Mass: 286.97276846
• SMILES: C(=O)(Nc1cc(ccc1Cl)Cl)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)OCC(F)(F)F
• InChI: InChI=1S/C9H6Cl2F3NO2/c10-5-1-2-6(11)7(3-5)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: IAAUBGSWPKMTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,5-dichlorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,5-dichlorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2,5-dichlorophenyl)carbamate

Database IDs

• MDL Number: MFCD11099872
• PubChem SID: 164322524
• PubChem CID: 39871567

CALCULATED PROPERTIES

• Acid pKa: 12.224019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9934328
• LogD (pH = 7.4): 3.9934268
• Log P: 3.993433
• Molar Refractivity: 57.6043 cm^3
• Polarizability: 21.249527 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%