methyl 3-chloro-2,2,3,3-tetrafluoropropanoate

• ChemBase ID: 97525
• Molecular Formular: C4H3ClF4O2
• Molecular Mass: 194.5120328
• Monoisotopic Mass: 193.9757699
• SMILES: O(C(=O)C(F)(F)C(Cl)(F)F)C
• Canonical SMILES: COC(=O)C(C(Cl)(F)F)(F)F
• InChI: InChI=1S/C4H3ClF4O2/c1-11-2(10)3(6,7)4(5,8)9/h1H3
• InChIKey: YHMRYDXPCZSESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2,2,3,3-tetrafluoropropanoate
• IUPAC Traditional name: methyl 3-chloro-2,2,3,3-tetrafluoropropanoate
• Synonyms: Methyl 3-chlorotetrafluoropropionate

Database IDs

• CAS Number: 127589-63-3
• MDL Number: MFCD00155715
• PubChem SID: 162084132
• PubChem CID: 2782496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9622062
• LogD (pH = 7.4): 1.9622062
• Log P: 1.9622062
• Molar Refractivity: 27.9258 cm^3
• Polarizability: 10.801723 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant