4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

• ChemBase编号: 9494
• 分子式: C5H4F6O3
• 平均质量: 226.0738792
• 单一同位素质量: 226.00646331
• SMILES: O=C(CC(C(F)(F)F)(C(F)(F)F)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
• InChIKey: NOHJBOWARMTILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• IUPAC传统名: 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• 别名: 4,4,4-三氟-3-羟基-3-(三氟甲基)丁酸; 4,4,4-TRIFLUORO-3-HYDROXY-3-(TRIFLUOROMETHYL)BUTYRIC ACID; 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid; 3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid; 3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid; 3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid; 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyric acid; 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid

登记号

• CAS号: 1547-36-0
• MDL号: MFCD00040910
• Beilstein号: 1911706
• PubChem SID: 160972801
• PubChem CID: 15244

理论计算性质

• Log P: 1.0901473
• 摩尔折射率: 29.5053 cm^3
• 极化性: 11.289455 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.7966888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5549656
• LogD (pH = 7.4): -2.5001552

分子性质

理化性质

• 熔点: 84-85°C; 85-89°C

安全信息

• 保存注意事项: Corrosive; IRRITANT
• RTECS编号: ET4800000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS危险声明: H314-H318-H302
• GHS警示性声明: P280-P305+P351+P338-P301+P330+P331-P501A

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 05225743

MP Biomedicals Rare Chemical collection