2,2,2-tribromoethan-1-ol

• ChemBase编号: 78451
• 分子式: C2H3Br3O
• 平均质量: 282.75662
• 单一同位素质量: 279.77340072
• SMILES: OCC(Br)(Br)Br
• Canonical SMILES: OCC(Br)(Br)Br
• InChI: InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2
• InChIKey: YFDSDPIBEUFTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-tribromoethan-1-ol
• IUPAC传统名: ethanol, 2,2,2-tribromo-
• 别名: 三溴乙醇; 2,2,2-三溴乙醇; 2,2,2-Tribromoethyl alcohol; Tribromoethyl alcohol; 2,2,2-Tribromoethanol; β-TRIBROMOETHYL ALCOHOL; 2,2,2-Tribromoethan-1-ol

登记号

• CAS号: 75-80-9
• EC号: 200-903-1
• MDL号: MFCD00004671
• Beilstein号: 1733249
• PubChem SID: 162043218; 24889399; 24900231
• PubChem CID: 6400

理论计算性质

• Acid pKa: 13.247198
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5076975
• LogD (pH = 7.4): 1.5076969
• Log P: 1.5076975
• 摩尔折射率: 36.6413 cm^3
• 极化性: 14.504069 Å^3
• 极化表面积: 20.23 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

• 熔点: 73-79 °C(lit.); 73-79°C; 75°C; 77-80 °C; 77-80°C
• 沸点: 92-93 °C/10 mmHg(lit.); 92-93°C/10mm; 92-93°C/10mm

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive; Light Sensitive
• RTECS编号: KM3675000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.0% (GC); 97%; 99%
• 级别: purum
• 线性分子式: Br3CCH2OH

详细说明

MP Biomedicals - 05219160

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T48402

包装
5, 25, 100, 500 g in glass bottle

参考文献

• Carboxyl groups can be protected as tribromoethyl esters, e.g. by reaction of the acid chloride in the presence of N,N-dimethylaniline. The group is readily cleaved with Zn/AcOH: J. Chem. Soc., Pekin 1., 2875 (1993); (cf. 2,2,2-Trichloroethanol, L08163). The group has also been exploited in the activation of carboxylic acids for amidation with amines, by reductive cleavage of the tribromoethyl ester with a P(III) reagent, preferably Hexamethylphosphorous triamide, A12571, and triethylamine. In an analogous esterification method with alcohols, tributylphosphine - DMAP was the preferred system: J. Org. Chem., 64, 1430 (1999).