2,2-bis(bromomethyl)propane-1,3-diol

• ChemBase编号: 83535
• 分子式: C5H10Br2O2
• 平均质量: 261.9397
• 单一同位素质量: 259.90475356
• SMILES: BrCC(CBr)(CO)CO
• Canonical SMILES: OCC(CBr)(CBr)CO
• InChI: InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
• InChIKey: CHUGKEQJSLOLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis(bromomethyl)propane-1,3-diol
• IUPAC传统名: 2,2-bis(bromomethyl)propane-1,3-diol
• 别名: 2,2-二(溴甲基)-1,3-丙二醇; Dibromoneopentyl glycol; 2,2-Bis(bromomethyl)-1,3-propanediol; 2,2-Di(bromomethyl)propane-1,3-diol; 2,2-Bis(bromomethyl)-1,3-propanediol; 1,3-Dibromo-2,2-bis(hydroxymethyl)propane; 1,3-Dibromo-2,2-dimethylolpropane; FR 1138; FR 522; NSC 9001; Pentaerythritol Dibromohydrin; Pentaerythritol Dibromide; 2,2-bis(bromomethyl)propane-1,3-diol

登记号

• CAS号: 3296-90-0
• EC号: 221-967-7
• MDL号: MFCD00004688
• PubChem SID: 24858219; 162070652
• PubChem CID: 18692

理论计算性质

• Acid pKa: 14.6855755
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.34158772
• LogD (pH = 7.4): 0.3415877
• Log P: 0.34158772
• 摩尔折射率: 43.7967 cm^3
• 极化性: 17.185112 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 112-114 °C(lit.); 112-114°C
• 蒸汽压: 10 mmHg ( 178 °C)
• 疏水性(logP): 0.067

安全信息

• RTECS编号: TY3195500
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-40
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H351
• GHS警示性声明: P261-P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 95%; 95+%; 98%
• 线性分子式: HOCH2C(CH2Br)2CH2OH

详细说明

Sigma Aldrich - 301930

包装
1, 3 kg in glass bottle
25 g in glass bottle

Toronto Research Chemicals - P269970

It is a brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals. The compound is used as a fire retardant in unsaturated polyester resins, in molded products, and in rigid polyurethane foam. It shows clear evidenc

参考文献

• Heddle, J., et al.: Mutat. Res., 123, 61 (1983)
• Hayashi, M., et al.: Food Chem. Toxicol., 26, 485 (1983)
• Myhr, B., et al.: Environ. Mol. Mutagen., 18, 51 (1983)
• LeBoeuf, R., et al.: Mutat. Res., 356, 85 (1983)