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

• ChemBase编号: 6490
• 分子式: C3H2BrF3
• 平均质量: 174.9471896
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-bromo-3,3,3-trifluoroprop-1-ene
• IUPAC传统名: 2-bromo-3,3,3-trifluoroprop-1-ene
• 别名: 2-溴-3,3,3-三氟-1-丙烯; 2-溴-3,3,3-三氟丙烯; 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

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.259342
• LogD (pH = 7.4): 2.259342
• Log P: 2.259342
• 摩尔折射率: 24.116 cm^3
• 极化性: 8.91776 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 29-30 °C(lit.); 29-30°C; 34-35°C
• 闪点: -23 °C; -23°C; -9.4 °F
• 密度: 1.66; 1.686
• 折射率: 1.349; 1.3523; 1.3530; n20/D 1.3550(lit.)
• 疏水性(logP): 2.389

安全信息

• 保存注意事项: Extremely Flammable/Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 高度易燃性(Highly flammable) (F+); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 12-66; 36/37/38
• 安全公开号: 24-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H224; H315-H319-H335
• GHS警示性声明: P210; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 1
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• 线性分子式: BrC(CF3)=CH2

详细说明

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

包装
1, 5 g in ampule

参考文献

• 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).