1-chloro-1,1,2,2,3,3,4,4-octafluorobutane

• ChemBase ID: 11880
• Molecular Formular: C4HClF8
• Molecular Mass: 236.4909656
• Monoisotopic Mass: 235.96390347
• SMILES: C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C4HClF8/c5-4(12,13)3(10,11)2(8,9)1(6)7/h1H
• InChIKey: NNMVWNQEVYZFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4-octafluorobutane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4-octafluorobutane
• Synonyms: 1-Chloro-4H-octafluorobutane; 1-Chloro-4H-octafluorobutane 97%

Database IDs

• CAS Number: 423-31-4
• MDL Number: MFCD00155682
• PubChem SID: 160975187
• PubChem CID: 2736630

CALCULATED PROPERTIES

• Acid pKa: 19.768084
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.200929
• LogD (pH = 7.4): 3.200929
• Log P: 3.200929
• Molar Refractivity: 26.1503 cm^3
• Polarizability: 10.174028 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%