heptafluorobutanoic acid

• ChemBase ID: 9603
• Molecular Formular: C4HF7O2
• Molecular Mass: 214.0383624
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanoic acid
• IUPAC Traditional name: heptafluorobutyric acid
• Synonyms: 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; 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

Database IDs

• CAS Number: 375-22-4; 10601-19-1
• EC Number: 206-786-3
• MDL Number: MFCD00004171
• Beilstein Number: 1426882
• PubChem SID: 24887128; 24872970; 24850063; 24874391; 160972910
• PubChem CID: 9777
• Chemspider ID: 9394
• Wikipedia Title: Heptafluorobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 1.0653573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1682938
• LogD (pH = 7.4): -1.2185198
• Log P: 2.3102684
• Molar Refractivity: 22.9899 cm^3
• Polarizability: 9.050593 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: high in water
• Apperance: colourless liquid
• Melting Point: -18°C
• Boiling Point: 119-121°C; 120 °C; 120 °C/755 mmHg(lit.); 120°C/755mm; 120-121°C; 121°C
• Flash Point: None; none°C
• Density: 1.64 g/ml; 1.645; 1.645 g/ml; 1.645 g/mL at 25 °C(lit.); 1.648
• Refractive Index: 1.300; n20/D 1.3(lit.)
• Vapor Pressure: ~10 mmHg ( 25 °C)
• Vapor Density: 7 (vs air)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Corrosive; Light Sensitive; STENCH, CORROSIVE
• RTECS: ET4025000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1; 3; II
• Australian Hazchem: 2X
• Risk Statements: 35; R:14-34
• Safety Statements: 26-36/37/39-45; S:27/28-30-36/37/39-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Main Hazard: strong acid
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 98%; 99%
• Concentration: 0.5 M in H2O
• Grade: for ion chromatography; for ion pair chromatography; purum
• Cation Traces: 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
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CF3CF2CF2COOH
• Empirical Formula (Hill Notation): C4HF7O2

DETAILS

MP Biomedicals - 02155416

Off-white to brown crystals.

MP Biomedicals - 05202595

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151237

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

Apollo Scientific Ltd - PC4450

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

Sigma Aldrich - 77249

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

Sigma Aldrich - 164194

Application
Used as a mobile phase modifier which significantly improved selectivity in the HPLC analysis of histone proteins.1
Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 49540

Application
Ion pair reagent for HPLC/MS
Packaging
concentrate in ampules (~0.5M)

Toronto Research Chemicals - H281040

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

REFERENCES

• 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).