2-(2,2,3,3-tetrafluoropropoxy)acetic acid

• ChemBase编号: 33556
• 分子式: C5H6F4O3
• 平均质量: 190.0929528
• 单一同位素质量: 190.02530693
• SMILES: C(C(F)F)(F)(F)COCC(=O)O
• Canonical SMILES: FC(C(COCC(=O)O)(F)F)F
• InChI: InChI=1S/C5H6F4O3/c6-4(7)5(8,9)2-12-1-3(10)11/h4H,1-2H2,(H,10,11)
• InChIKey: LGOWEDZMVMBETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2,3,3-tetrafluoropropoxy)acetic acid
• IUPAC传统名: (2,2,3,3-tetrafluoropropoxy)acetic acid
• 别名: (2,2,3,3-Tetrafluoropropoxy)acetic acid; (2,2,3,3-Tetrafluoropropoxy)acetic acid

登记号

• CAS号: 870-51-9
• MDL号: MFCD00516982
• PubChem SID: 160996863
• PubChem CID: 2827675

理论计算性质

• Acid pKa: 3.1603625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.544926
• LogD (pH = 7.4): -2.682647
• Log P: 0.7695112
• 摩尔折射率: 28.3255 cm^3
• 极化性: 11.123874 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C5H6F4O3

详细说明

Sigma Aldrich - CBR00509

Other Notes
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