2-chloroethyl 2,2,2-trifluoroacetate

• ChemBase ID: 100470
• Molecular Formular: C4H4ClF3O2
• Molecular Mass: 176.5215696
• Monoisotopic Mass: 175.98519171
• SMILES: O=C(C(F)(F)F)OCCCl
• Canonical SMILES: ClCCOC(=O)C(F)(F)F
• InChI: InChI=1S/C4H4ClF3O2/c5-1-2-10-3(9)4(6,7)8/h1-2H2
• InChIKey: DFOBKOUBDVFRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 2-chloroethyl 2,2,2-trifluoroacetate
• Synonyms: 2-Chloroethyl trifluoroacetate 98%

Database IDs

• CAS Number: 40949-99-3
• MDL Number: MFCD00789432
• PubChem SID: 162086546
• PubChem CID: 12574717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7193668
• LogD (pH = 7.4): 1.7193668
• Log P: 1.7193668
• Molar Refractivity: 27.7663 cm^3
• Polarizability: 10.717927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -116°C
• Boiling Point: 121.4°C/760mm

Safety Information

• Storage Warning: Harmful/Irritant