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

• ChemBase ID: 6470
• Molecular Formular: C4H4BrF3
• Molecular Mass: 188.9737696
• Monoisotopic Mass: 187.94484679
• SMILES: C(Br)CC(=C(F)F)F
• Canonical SMILES: BrCCC(=C(F)F)F
• InChI: InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1-2H2
• InChIKey: GQCQMFYIFUDARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10493-44-4
• EC Number: 234-019-2
• MDL Number: MFCD00039274
• Beilstein Number: 1840755
• PubChem SID: 24868072; 160969777
• PubChem CID: 66333

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7672899
• LogD (pH = 7.4): 1.7672899
• Log P: 1.7672899
• Molar Refractivity: 39.5813 cm^3
• Polarizability: 10.592774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98 °C(lit.); 95-98°C; 95-98°C; 98-100°C
• Flash Point: 17 °C; 17°C; 17°C(62°F); 62.6 °F
• Density: 1.639; 1.639 g/mL at 25 °C(lit.)
• Refractive Index: 1.402; 1.4020; 1.4031; n20/D 1.401(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/37; 11-36/37
• Safety Statements: 16-23-26-33; 16-26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H335; H225-H319-H335
• GHS Precautionary statements: P210-P261-P243-P305+P351+P338; P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: BrCH2CH2CF=CF2

DETAILS

Apollo Scientific Ltd - PC1584

Precursor of 1,1,2-trifluoro-1,3-butadiene - A C4 intermediate for monofluoroolefins: JOC.,530,2304 (1998)

Sigma Aldrich - 443743

Packaging
5, 25 mL in glass bottle

REFERENCES

• Precursor, by dehydrobromination under phase-transfer conditions, of 1,1,2-trifluoro-1,3-butadiene, a convenient C₄ intermediate for functionalized monofluoroolefins: J. Org. Chem., 53, 2304 (1988).