methyl 3,3-dichloro-2,2,3-trifluoropropanoate

• ChemBase ID: 93828
• Molecular Formular: C4H3Cl2F3O2
• Molecular Mass: 210.9666296
• Monoisotopic Mass: 209.94621936
• SMILES: O=C(OC)C(C(Cl)(Cl)F)(F)F
• Canonical SMILES: COC(=O)C(C(Cl)(Cl)F)(F)F
• InChI: InChI=1S/C4H3Cl2F3O2/c1-11-2(10)3(7,8)4(5,6)9/h1H3
• InChIKey: PATBPNFTBVMNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dichloro-2,2,3-trifluoropropanoate
• IUPAC Traditional name: methyl 3,3-dichloro-2,2,3-trifluoropropanoate
• Synonyms: Methyl dichloro-2,2-3-trifluoropropionate

Database IDs

• MDL Number: MFCD07368715
• PubChem SID: 162080493
• PubChem CID: 2783352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1688929
• LogD (pH = 7.4): 2.1688929
• Log P: 2.1688929
• Molar Refractivity: 32.7606 cm^3
• Polarizability: 12.723604 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant