4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid

• ChemBase ID: 99296
• Molecular Formular: C6HCl2F9O3
• Molecular Mass: 362.9619688
• Monoisotopic Mass: 361.91590323
• SMILES: O(C(C(C(C(=O)O)(F)F)(F)F)(F)F)C(C(Cl)(F)F)(Cl)F
• Canonical SMILES: OC(=O)C(C(C(OC(C(Cl)(F)F)(Cl)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)
• InChIKey: LXQALNRZYKVNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
• IUPAC Traditional name: 4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
• Synonyms: 4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid; 6,7-Dichloroperfluoro-5-oxaheptanoic acid

Database IDs

• CAS Number: 86556-81-2
• PubChem SID: 162085576
• PubChem CID: 13082384

CALCULATED PROPERTIES

• Acid pKa: -0.83189195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8441595
• LogD (pH = 7.4): 0.84348446
• Log P: 4.3729434
• Molar Refractivity: 44.8332 cm^3
• Polarizability: 17.317795 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111°C/28mm
• Flash Point: none°C
• Density: 1.8

Safety Information

• Storage Warning: Corrosive