2-chloro-1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 7006
• Molecular Formular: C4H3ClF6
• Molecular Mass: 200.5100392
• Monoisotopic Mass: 199.9827471
• SMILES: C(CC(C(F)(F)F)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C4H3ClF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2
• InChIKey: PREWBNUKNNTMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400-43-1
• MDL Number: MFCD01320788
• PubChem SID: 160970313
• PubChem CID: 2736596

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8815897
• LogD (pH = 7.4): 2.8815897
• Log P: 2.8815897
• Molar Refractivity: 26.3345 cm^3
• Polarizability: 9.873563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-49°C; 51°C
• Refractive Index: 1.298

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%