2,3,4-trichloro-3,4,4-trifluorobut-1-ene

• ChemBase ID: 99022
• Molecular Formular: C4H2Cl3F3
• Molecular Mass: 213.4128896
• Monoisotopic Mass: 211.91741776
• SMILES: ClC(=C)C(F)(C(F)(Cl)F)Cl
• Canonical SMILES: ClC(=C)C(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C4H2Cl3F3/c1-2(5)3(6,8)4(7,9)10/h1H2
• InChIKey: WMNITLQHAQGMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trichloro-3,4,4-trifluorobut-1-ene
• IUPAC Traditional name: 2,3,4-trichloro-3,4,4-trifluorobut-1-ene
• Synonyms: 2,3,4-Trichloro-3,4,4-trifluorobut-1-ene 97%

Database IDs

• MDL Number: MFCD00156005
• PubChem SID: 162085324
• PubChem CID: 2776860

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4353907
• LogD (pH = 7.4): 3.4353907
• Log P: 3.4353907
• Molar Refractivity: 35.7193 cm^3
• Polarizability: 13.366323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant