2-chloro-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene

• ChemBase ID: 7273
• Molecular Formular: C5H2ClF7
• Molecular Mass: 230.5112024
• Monoisotopic Mass: 229.97332528
• SMILES: C(=C)(C(C(F)(F)F)(C(F)(F)F)F)Cl
• Canonical SMILES: ClC(=C)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H2ClF7/c1-2(6)3(7,4(8,9)10)5(11,12)13/h1H2
• InChIKey: VJFYSORKRLINOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene
• IUPAC Traditional name: 2-chloro-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene
• Synonyms: 2-Chloro-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene 97%; 2-Chloro-3,4,4,4-tetrafluoro-3-(trifluoromethyl)-1-butene

Database IDs

• CAS Number: 235106-10-2
• MDL Number: MFCD00155721
• PubChem SID: 160970580
• PubChem CID: 2736661

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2342558
• LogD (pH = 7.4): 3.2342558
• Log P: 3.2342558
• Molar Refractivity: 30.9081 cm^3
• Polarizability: 11.386974 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%