heptafluorobutanoic acid

• ChemBase编号: 9603
• 分子式: C4HF7O2
• 平均质量: 214.0383624
• 单一同位素质量: 213.98647681
• SMILES: O=C(O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
• InChIKey: YPJUNDFVDDCYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: heptafluorobutanoic acid
• IUPAC传统名: heptafluorobutyric acid
• 别名: Edman 试剂3; 全氟丁酸; 七氟丁酸; 七氟丁酸; 全氟丁酸; HFBA 溶液; 全氟丁酸 溶液; 七氟丁酸 溶液; Heptafluorobutyric acid; Heptafluorobutyric acid 99%; Perfluorobutyric Acid; Edman Reagent No. 3; 5-METHOXYINDOLE-3-CARBOXYALDEHYDE; Heptafluorobutanoic acid; Perfluorobutanoic acid; HFBA; Heptafluorobutyric acid; Heptafluorobutyric acid; Perfluorobutyric acid; HFBA solution; Perfluorobutbutyric acid solution; Heptafluorobutyric acid solution; 2,2,3,3,4,4,4-Heptafluorobutanoic Acid; FC 23; Fluorad FC 23; H 0024; NSC 820; Perfluoropropanecarboxylic Acid

登记号

• CAS号: 375-22-4; 10601-19-1
• EC号: 206-786-3
• MDL号: MFCD00004171
• Beilstein号: 1426882
• PubChem SID: 24887128; 24850063; 24874391; 160972910; 24872970
• PubChem CID: 9777
• Chemspider ID: 9394
• 维基百科标题: Heptafluorobutyric_acid

理论计算性质

• Acid pKa: 1.0653573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1682938
• LogD (pH = 7.4): -1.2185198
• Log P: 2.3102684
• 摩尔折射率: 22.9899 cm^3
• 极化性: 9.050593 Å^3
• 极化表面积: 37.3 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

• 溶解度: high in water
• 外观: colourless liquid
• 熔点: -18°C
• 沸点: 119-121°C; 120 °C; 120 °C/755 mmHg(lit.); 120°C/755mm; 120-121°C; 121°C
• 闪点: None; none°C
• 密度: 1.64 g/ml; 1.645; 1.645 g/ml; 1.645 g/mL at 25 °C(lit.); 1.648
• 折射率: 1.300; n20/D 1.3(lit.)
• 蒸汽压: ~10 mmHg ( 25 °C)
• 蒸汽密度: 7 (vs air)

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Corrosive; Light Sensitive; STENCH, CORROSIVE
• RTECS编号: ET4025000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1760; 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 1; 3; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 35; R:14-34
• 安全公开号: 26-36/37/39-45; S:27/28-30-36/37/39-45
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: true; 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• 主要危害: strong acid
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 1; UN 3265 8/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 98%; 99%
• 浓度: 0.5 M in H2O
• 级别: for ion chromatography; for ion pair chromatography; purum
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.01 mg/kg; Bi: ≤0.01 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.01 mg/kg; Co: ≤0.01 mg/kg; Cr: ≤0.01 mg/kg; Cu: ≤0.01 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.01 mg/kg; Mg: ≤0.2 mg/kg; Mn: ≤0.01 mg/kg; Mo: ≤0.01 mg/kg; Na: ≤1.0 mg/kg; Ni: ≤0.01 mg/kg; Pb: ≤0.01 mg/kg; Sr: ≤0.01 mg/kg; Zn: ≤0.05 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CF3CF2CF2COOH
• Empirical Formula (Hill Notation): C4HF7O2

详细说明

MP Biomedicals - 02155416

Off-white to brown crystals.

MP Biomedicals - 02151237

Anhydrous
Used in determination of amino acid sequences in proteins.
1 ml = approx. 1.65 g

MP Biomedicals - 05202595

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 49540

Application
用于 HPLC/MS 的离子对试剂
包装
安瓿瓶装浓缩液 (~0.5M)

Sigma Aldrich - 164194

Application
用作流动相改性剂，可显著地提高组蛋白 HPLC 分析中的选择性。1
包装
5, 25, 100 g in glass bottle

Sigma Aldrich - 77249

Other Notes
In protein sequencing with converted Beckman gas-liquid phase sequencer1

Toronto Research Chemicals - H281040

Heptafluorobutyric Acid (HFBA) is used in reversed-phase chromatography.

Apollo Scientific Ltd - PC4450

Biochemistry, 20, 4530 (1981): anion-pairing agent for reverse phase HPLC purification of proteins & peptides.

参考文献

• Aso, K., et al.: Biosci. Biotech. Biochem., 56, 755 (1976)
• Cecchi, T., et al.: J. Chromatogr., 1216, 1789 (1976)
• Satake, I., et al.: Biopolymers, 15, 2263 (1976)
• Anion-pairing agent in reverse-phase HPLC for purification of peptides and proteins: Biochemistry, 20, 4530 (1981).