methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate

• ChemBase ID: 99272
• Molecular Formular: C5H3Cl2F5O2
• Molecular Mass: 260.974136
• Monoisotopic Mass: 259.9430258
• SMILES: O(C)C(=O)C(C(Cl)(F)C(Cl)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(Cl)(F)F)(Cl)F)(F)F
• InChI: InChI=1S/C5H3Cl2F5O2/c1-14-2(13)3(8,9)4(6,10)5(7,11)12/h1H3
• InChIKey: YJBDVEJCLUQCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate
• IUPAC Traditional name: methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate
• Synonyms: Methyl 3,4-dichloropentafluorobutanoate; Methyl 3,4-dichloroperfluorobutanoate 97+%

Database IDs

• CAS Number: 1480-82-6
• PubChem SID: 162085554
• PubChem CID: 13609033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0962763
• LogD (pH = 7.4): 3.0962763
• Log P: 3.0962763
• Molar Refractivity: 37.5123 cm^3
• Polarizability: 14.55607 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant