4,4,5,5,5-pentafluoropentan-1-ol

• ChemBase编号: 6774
• 分子式: C5H7F5O
• 平均质量: 178.100496
• 单一同位素质量: 178.04170594
• SMILES: C(C(CCCO)(F)F)(F)(F)F
• Canonical SMILES: OCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2
• InChIKey: QROUUECTKRZFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,5-pentafluoropentan-1-ol
• IUPAC传统名: 4,4,5,5,5-pentafluoropentan-1-ol
• 别名: 4,4,5,5,5-五氟-1-戊醇; 4,4,5,5,5-五氟戊醇; 4,4,5,5,5-Pentafluoro-1-pentanol; 4,4,5,5,5-Pentafluoro-1-pentanol; 5-Hydroxy-1,1,1,2,2-pentafluoropentane; 3-(Perfluoroethyl)propan-1-ol; 4,4,5,5,5-Pentafluoropentan-1-ol; 4,4,5,5,5-Pentafluoropentanol; 4,4,5,5,5-Pentafluoro-1-pentanol; 4,4,5,5,5-Pentafluoropentanol

登记号

• CAS号: 148043-73-6
• EC号: 421-360-9
• MDL号: MFCD00153224
• PubChem SID: 160970081; 24878519
• PubChem CID: 547967

理论计算性质

• Acid pKa: 15.963685
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.4857829
• LogD (pH = 7.4): 1.4857829
• Log P: 1.4857829
• 摩尔折射率: 27.9998 cm^3
• 极化性: 10.225439 Å^3
• 极化表面积: 20.23 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

• 溶解度: Chloroform
• 外观: Clear Colourless Oil
• 沸点: 134-135°C; 135°C; 62-64 °C/35 mmHg(lit.); 62-64°C/35mm
• 闪点: 143.6 °F; 62 °C; 63°C; 63°C(145°F)
• 密度: 1.35; 1.35 g/mL at 25 °C(lit.); 1.350
• 折射率: 1.3340; n20/D 1.33(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: FLAMMABLE; Harmful
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 22-52/53; 36
• 安全公开号: 23-61; 26
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H227-H402-H412; H319
• GHS警示性声明: P261-P273; 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

产品相关信息

• 纯度: 94%; 95%
• 线性分子式: CF3CF2(CH2)3OH

详细说明

Sigma Aldrich - 541133

包装
5, 25 g in glass bottle

Toronto Research Chemicals - P270325

An intermediate in the preparation of pentafluoropentane-1-thiol: an important chain of anti-breast cancer agents.

参考文献

• By Li, X. et al.: Tetrahedron Lett., 35, 9141 (1994)