2-bromo-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 6490
• Molecular Formular: C3H2BrF3
• Molecular Mass: 174.9471896
• Monoisotopic Mass: 173.92919672
• SMILES: C(=C)(C(F)(F)F)Br
• Canonical SMILES: BrC(=C)C(F)(F)F
• InChI: InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2
• InChIKey: QKBKGNDTLQFSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 2-bromo-3,3,3-trifluoroprop-1-ene
• Synonyms: 2-Bromo-3,3,3-trifluoropropene; 2-Bromo-3,3,3-trifluoro-1-propene; 2-Bromo-3,3,3-trifluoroprop-1-ene 98%; 2-Bromo-3,3,3-trifluoro-1-propene; 2-bromo-3,3,3-trifluoroprop-1-ene; 2-溴-3,3,3-三氟-1-丙烯; 2-溴-3,3,3-三氟丙烯

Database IDs

• CAS Number: 1514-82-5
• MDL Number: MFCD00077469
• PubChem SID: 160969797; 24879907
• PubChem CID: 272696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.259342
• LogD (pH = 7.4): 2.259342
• Log P: 2.259342
• Molar Refractivity: 24.116 cm^3
• Polarizability: 8.91776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 29-30 °C(lit.); 29-30°C; 34-35°C
• Flash Point: -23 °C; -23°C; -9.4 °F
• Density: 1.66; 1.686
• Refractive Index: 1.349; 1.3523; 1.3530; n20/D 1.3550(lit.)
• Hydrophobicity(logP): 2.389

Safety Information

• Storage Warning: Extremely Flammable/Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Highly flammable (F+); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-66; 36/37/38
• Safety Statements: 24-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224; H315-H319-H335
• GHS Precautionary statements: P210; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 1
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC(CF3)=CH2

DETAILS

Apollo Scientific Ltd - PC1602

Versatile CF3 building block: Hu et al, J. Chem Soc., Perkin Trans. 1, 1998, 2, 279. Precursor for PC77612-(Trifluoromethyl)acrylic acid : JOC., 1989 , 54.

Sigma Aldrich - 561002

Packaging
1, 5 g in ampule

REFERENCES

• Precursor of 1-(trifluoromethylvinyl) organometallic species which permit the introduction of this useful fragment into a variety of molecules. For a review, see: Tetrahedron, 50, 2993 (1994).
• Treatment with LDA gives a trifluoromethylacetylene anion synthon which reacts with electrophiles to give trifluoromethylethynyl products: J. Fluorine Chem., 80, 145 (1996).