2,2,2-trifluoroethyl N-methylcarbamate

• ChemBase ID: 252153
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: C(COC(=O)NC)(F)(F)F
• Canonical SMILES: CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C4H6F3NO2/c1-8-3(9)10-2-4(5,6)7/h2H2,1H3,(H,8,9)
• InChIKey: SMYIKNCXRMTISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-methylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-methylcarbamate
• Synonyms: 2,2,2-trifluoroethyl methylcarbamate

Database IDs

• MDL Number: MFCD08239613
• PubChem SID: 164308063
• PubChem CID: 9167280

CALCULATED PROPERTIES

• Acid pKa: 11.373461
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7677746
• LogD (pH = 7.4): 0.7677342
• Log P: 0.7677751
• Molar Refractivity: 26.4363 cm^3
• Polarizability: 9.900369 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%