1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol

• ChemBase编号: 9555
• 分子式: C9H6F6O
• 平均质量: 244.1337592
• 单一同位素质量: 244.03228413
• SMILES: c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
• InChIKey: IZPIZCAYJQCTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
• 别名: α,α-双(三氟甲基)苄醇; 1,1,1,3,3,3-六氟-2-苯基-2-丙醇; 1,1,1,3,3,3-六氟代-2-苯基-2-丙醇; 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol; (Hexafluoro-2-hydroxyisopropyl)benzene; Bis(trifluoromethyl)phenylcarbinol; alpha,alpha-Bis(trifluoromethyl)benzyl alcohol, [Perfluoro(2-hydroxyprop-2-yl)]benzene; 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol 97%; α,α-Bis(trifluoromethyl)benzyl alcohol; 1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol; alpha,alpha-Bis(trifluoromethyl)benzyl alcohol; Hexafluorocumyl alcohol

登记号

• CAS号: 718-64-9
• EC号: 211-943-4
• MDL号: MFCD00040983
• Beilstein号: 2053547
• PubChem SID: 24846770; 160972862
• PubChem CID: 69748

理论计算性质

• Acid pKa: 7.4237022
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0944831
• LogD (pH = 7.4): 2.8106956
• Log P: 3.0996244
• 摩尔折射率: 43.3339 cm^3
• 极化性: 15.698849 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 159-160°C; 160 °C(lit.); 160°C
• 闪点: 140 °F; 60 °C; 60°C; 60°C(140°F)
• 密度: 1.45; 1.45 g/mL at 25 °C(lit.); 1.450
• 折射率: 1.415; 1.4150; n20/D 1.415(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1987; UN1987
• 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): 3; III
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

产品相关信息

• 纯度: 95%; 98%; 98+%; 99%
• 线性分子式: C6H5C(CF3)2OH

详细说明

Apollo Scientific Ltd - PC4666

Under Mitsunobu conditions primary and secondary alcohols can be protected as hexafluorophenylisopropyl(HIP) ethers: J. Am. Chem. Soc., 116, 8354 (1994).

Sigma Aldrich - 107565

包装
10 g in glass bottle

参考文献

• Protection of primary and secondary alcohols as hexafluorophenylisopropyl (HIP) ethers can be effected under Mitsunobu conditions. The HIP group shows outstanding chemical resistance under a wide pH range and also in the presence of nucleophiles, organometallic reagents, oxidants, reducing agents and Lewis acids. Selective deprotection with Li naphthalenide is effective, even at -78^o: J. Am. Chem. Soc., 116, 8354 (1994).