pentafluoro(2H6)pentan-1-ol

• ChemBase编号: 134916
• 分子式: C5H7F5O
• 平均质量: 178.100496
• 单一同位素质量: 178.04170594
• SMILES: C(CC(C(F)(F)F)(F)F)CO
• 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: pentafluoro(^2H₆)pentan-1-ol
• IUPAC传统名: pentafluoro(^2H₆)pentan-1-ol
• 别名: 4,4,5,5,5-五氟-1-戊醇-d6; 4,4,5,5,5-Pentafluoro-1-pentan-d6-ol

登记号

• MDL号: MFCD04118252
• PubChem SID: 162229192
• PubChem CID: 71308977

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: 10.225259 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

• 质量偏移: M+6

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 184.02 by atom % calculation
• 线性分子式: CF3CF2(CD2)3OH

详细说明

Sigma Aldrich - 613746

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.