4-bromo-2-chloro-1,1,1-trifluorobut-2-ene

• ChemBase ID: 97150
• Molecular Formular: C4H3BrClF3
• Molecular Mass: 223.4188296
• Monoisotopic Mass: 221.90587444
• SMILES: Cl/C(=C\CBr)/C(F)(F)F
• Canonical SMILES: BrC/C=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C4H3BrClF3/c5-2-1-3(6)4(7,8)9/h1H,2H2
• InChIKey: DXCNMVPRQXEUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1,1,1-trifluorobut-2-ene
• IUPAC Traditional name: 4-bromo-2-chloro-1,1,1-trifluorobut-2-ene
• Synonyms: 4-Bromo-2-chloro-1,1,1-trifluorobut-2-ene 97%

Database IDs

• MDL Number: MFCD04038225
• PubChem SID: 162083763
• PubChem CID: 5708374

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.740585
• LogD (pH = 7.4): 2.740585
• Log P: 2.740585
• Molar Refractivity: 34.7807 cm^3
• Polarizability: 12.580606 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-122°C

Safety Information

• Storage Warning: Irritant