3-bromo-1,1,1-trifluoropropan-2-one

• ChemBase编号: 6467
• 分子式: C3H2BrF3O
• 平均质量: 190.9465896
• 单一同位素质量: 189.92411134
• SMILES: BrCC(=O)C(F)(F)F
• Canonical SMILES: BrCC(=O)C(F)(F)F
• InChI: InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
• InChIKey: ONZQYZKCUHFORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1,1,1-trifluoropropan-2-one
• IUPAC传统名: 3-bromo-1,1,1-trifluoropropan-2-one
• 别名: 3-溴-1,1,1-三氟丙酮; 1-溴-3,3; 3-Bromo-1,1,1-trifluoroacetone; 3-Bromo-1,1,1-trifluoroacetone; 3-BroMo-1,1,1-trifluoro-2-propanone; 3-Bromo-1,1,1-trifluoroacetone; 1-Bromo-3,3,3-trifluoro-2-propanone; 1-Bromo-3,3,3-trifluoroacetone; 3-Bromo-1,1,1-trifluoropropan-2-one; 3-Bromo-1,1,1-trifluoropropan-2-one; 3-Bromo-2-oxo-1,1,1-trifluoropropane; 3-Bromo-1,1,1-trifluoroacetone 98%

登记号

• CAS号: 431-35-6
• EC号: 207-071-9
• MDL号: MFCD00039237
• Beilstein号: 1703387
• PubChem SID: 160969774; 24851140; 24863276
• PubChem CID: 79008

理论计算性质

• Acid pKa: 11.308105
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9614469
• LogD (pH = 7.4): 1.961394
• Log P: 1.9614475
• 摩尔折射率: 24.9417 cm^3
• 极化性: 9.464424 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: <-80°C; -80°C
• 沸点: 85-87°C; 85-87°C; 87 °C/743 mmHg(lit.); 87°C/743mm
• 闪点: -2°C(28°F); 41 °F; 5 °C; 5°C
• 密度: 1.822; 1.839; 1.839 g/mL at 25 °C(lit.)
• 折射率: 1.376; 1.3760; n20/D 1.376(lit.)

安全信息

• 保存注意事项: Highly Flammable/Corrosive/Lachrymatory/Keep Cold; LACHRYMATOR, FLAMMABLE, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2924; UN2924
• 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): 2; II
• 危险公开号: 11-34; 11-34-37
• 安全公开号: 16-26-36/37/39-45; 9-16-26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H225-H314; H225-H314-H318
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 95+%; 97%; 98%
• 级别: purum
• 线性分子式: CF3COCH2Br

详细说明

Sigma Aldrich - 374059

包装
5 g in ampule

参考文献

• A novel reductive olefination reaction with aldehydes, mediated by Ti(O-i-Pr)₄ and PPh₃, provides a one-pot synthesis of trifluoromethylated trans-allylic alcohols: Chem. Commun., 2195 (1998):
  
• The oxime is readily converted with base to the highly reactive species 1,1,1-trifluoro-2-nitroso-2-propene, which undergoes hetero-Diels-Alder reactions, e.g. with cyclopentadiene or indole to give fused oxazolines. The indole adduct rearomatizes to give 1-(3-indolyl)-3,3,3-trifluoroacetoxime: J. Org. Chem., 57, 339 (1992).