7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

• ChemBase ID: 100899
• Molecular Formular: C7HClF12O2
• Molecular Mass: 380.5154784
• Monoisotopic Mass: 379.94734559
• SMILES: FC(C(F)(C(F)(F)C(F)(F)C(C(C(=O)O)(F)F)(F)F)F)(F)Cl
• Canonical SMILES: OC(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HClF12O2/c8-7(19,20)6(17,18)5(15,16)4(13,14)3(11,12)2(9,10)1(21)22/h(H,21,22)
• InChIKey: WMFYUMIVMKSLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• IUPAC Traditional name: 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• Synonyms: 7-Chloroperfluoroheptanoic acid

Database IDs

• CAS Number: 1550-24-9
• MDL Number: MFCD00153749
• PubChem SID: 162086739
• PubChem CID: 2736634

CALCULATED PROPERTIES

• Acid pKa: -2.3063984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0894384
• LogD (pH = 7.4): 1.0894158
• Log P: 4.618883
• Molar Refractivity: 41.8287 cm^3
• Polarizability: 16.570776 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43°C
• Boiling Point: 195-198°C

Safety Information

• Storage Warning: Corrosive/Irritant