ethyl 2-chloro-2,3,3,3-tetrafluoropropanoate

• ChemBase ID: 8392
• Molecular Formular: C5H5ClF4O2
• Molecular Mass: 208.5386128
• Monoisotopic Mass: 207.99141996
• SMILES: C(C(C(=O)OCC)(F)Cl)(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(Cl)F
• InChI: InChI=1S/C5H5ClF4O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3
• InChIKey: VWBGBOFQVNQGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2,3,3,3-tetrafluoropropanoate
• IUPAC Traditional name: ethyl 2-chloro-2,3,3,3-tetrafluoropropanoate
• Synonyms: Ethyl 2-chlorotetrafluoropropionate

Database IDs

• CAS Number: 5829-03-8
• MDL Number: MFCD00155714
• PubChem SID: 160971699
• PubChem CID: 2782495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.545755
• LogD (pH = 7.4): 2.545755
• Log P: 2.545755
• Molar Refractivity: 32.7581 cm^3
• Polarizability: 12.4909935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%