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

• ChemBase ID: 259989
• Molecular Formular: C5H7ClF3NO2
• Molecular Mass: 205.5627896
• Monoisotopic Mass: 205.01174081
• SMILES: C(COC(=O)NCCCl)(F)(F)F
• Canonical SMILES: ClCCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H7ClF3NO2/c6-1-2-10-4(11)12-3-5(7,8)9/h1-3H2,(H,10,11)
• InChIKey: ANATVRZRQDTQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197092
• PubChem SID: 164315899
• PubChem CID: 333682

CALCULATED PROPERTIES

• Acid pKa: 10.568649
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4322617
• LogD (pH = 7.4): 1.4320041
• Log P: 1.4322649
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.608762 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%