(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid

• ChemBase编号: 9288
• 分子式: C4H5F3O3
• 平均质量: 158.0759096
• 单一同位素质量: 158.01907868
• SMILES: O=C(C(O)(C)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)
• InChIKey: CTGJACFEVDCYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; 3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• IUPAC传统名: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; 3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• 别名: 2-羟基-2-(三氟甲基)丙酸; (2S)-2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid; (2S)-2-Hydroxy-2-(trifluoromethyl)propanoic acid 95+%; (2R)-2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid; (2R)-2-Hydroxy-2-methyl-3,3,3-trifluoropropionic acid; (2R)-2-Hydroxy-2-(trifluoromethyl)propanoic acid 97%; 2-Hydroxy-2-methyl-3,3,3-trifluoropropionic acid, 2-Hydroxy-2-(trifluoromethyl)propanoic acid; 2-(Trifluoromethyl)-DL-lactic acid 97%; 2-(Trifluoromethyl)-2-hydroxypropionic acid; 2-(Trifluoromethyl)-2-hydroxypropionic acid; 2-(Trifluoromethyl)lactic acid; 2-Hydroxy-2-(trifluoromethyl)propionic acid; Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, (2S); (R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid

登记号

• CAS号: 44864-47-3; 114715-77-4; 24435-45-8; 374-35-6
• MDL号: MFCD00190646; MFCD07375449; MFCD03095400
• Beilstein号: 1723691
• PubChem SID: 160972595
• PubChem CID: 2775125

理论计算性质

• Acid pKa: 2.7643602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1124742
• LogD (pH = 7.4): -2.937756
• Log P: 0.55922467
• 摩尔折射率: 24.2546 cm^3
• 极化性: 9.312978 Å^3
• 极化表面积: 57.53 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: 85; 85°C; ca 85°C; ca 85°C
• 沸点: 189°C; 189°C
• 闪点: 103°C

安全信息

• 保存注意事项: Corrosive; Corrosive/Hygroscopic/Store under Argon; IRRITANT, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 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): II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 94%; 95+%; min 98%(ee%:min 98%)