2-chloro-1,1,1,3-tetrafluorobut-2-ene

• ChemBase ID: 98547
• Molecular Formular: C4H3ClF4
• Molecular Mass: 162.5132328
• Monoisotopic Mass: 161.98594066
• SMILES: FC(/C(=C(/F)\C)/Cl)(F)F
• Canonical SMILES: C/C(=C(\C(F)(F)F)/Cl)/F
• InChI: InChI=1S/C4H3ClF4/c1-2(6)3(5)4(7,8)9/h1H3
• InChIKey: RDZGKBDJFRDSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,3-tetrafluorobut-2-ene
• IUPAC Traditional name: 2-chloro-1,1,1,3-tetrafluorobut-2-ene
• Synonyms: 2-Chloro-1,1,1,3-tetrafluorobut-2-ene 97%

Database IDs

• CAS Number: 8885276-06-2
• PubChem SID: 162084955
• PubChem CID: 45075675

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0228283
• LogD (pH = 7.4): 2.0228283
• Log P: 2.0228283
• Molar Refractivity: 27.3303 cm^3
• Polarizability: 9.430778 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant