4-bromo-3-chloro-3,4,4-trifluorobut-1-ene

• ChemBase ID: 6806
• Molecular Formular: C4H3BrClF3
• Molecular Mass: 223.4188296
• Monoisotopic Mass: 221.90587444
• SMILES: C(C(F)(F)Br)(C=C)(Cl)F
• Canonical SMILES: C=CC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C4H3BrClF3/c1-2-3(6,7)4(5,8)9/h2H,1H2
• InChIKey: VULPFOSLGWWARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloro-3,4,4-trifluorobut-1-ene
• IUPAC Traditional name: 4-bromo-3-chloro-3,4,4-trifluorobut-1-ene
• Synonyms: 4-Bromo-3-chloro-3,4,4-trifluorobut-1-ene; 1-Bromo-2-chloro-1,1,2-trifluoro-3-butene; 1-Bromo-2-chloro-1,1,2-trifluorobut-3-ene; 4-Bromo-3-chloro-3,4,4-trifluorobut-1-ene 98%; 1-溴-2-氯-1,1,2-三氟-3-丁烯

Database IDs

• CAS Number: 374-25-4
• MDL Number: MFCD00039225
• Beilstein Number: 1758700
• PubChem SID: 160970113
• PubChem CID: 136217

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3490002
• LogD (pH = 7.4): 3.3490002
• Log P: 3.3490002
• Molar Refractivity: 33.8116 cm^3
• Polarizability: 12.602982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C; 98-99°C
• Density: 1.678
• Refractive Index: 1.4070; 1.411

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%