Basic information
- CAS
375-22-4- Standard SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
YPJUNDFVDDCYIH-UHFFFAOYSA-N- Molecular formula
- C4HF7O2
- Average molar mass
- 214.04 g/mol
- Monoisotopic mass
- 213.98647681
Overview
Perfluorobutyric acid is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a xenobiotic, a chromatographic reagent and an environmental contaminant. It is functionally related to a butyric acid.
Names & identifiers
- Preferred name
- Heptafluorobutyric acid
- IUPAC
- 2,2,3,3,4,4,4-heptafluorobutanoic acid
- English name
- Heptafluorobutyric acid
- Molecular formula
- C4HF7O2
- Molecular weight
- 214.04
Names & synonyms
Heptafluorobutyric acid375-22-4Perfluorobutyric acidHeptafluorobutanoic acidHeptafluoro-1-butanoic acidPerfluoropropanecarboxylic acidBUTYRIC ACID, HEPTAFLUORO-Kyselina heptafluormaselna12VHZ8L29INSC-820CHEBI:39426H-0024
Show more names
Perfluorobutanoic acid2,2,3,3,4,4,4-Heptafluorobutanoic acidPERFLUOROBUTYRATEheptafluorobutanoicacidTIMTEC-BB SBB008777PerfluorobutanoicaidHEPTAFLUOROBUTYRC ACIDFC-23
heptafluorobutanoatatoRefChem:860240PFBA perfluorobutanoic acidperfluorobutyric acid, sodium saltperfluorobutyric acid, potassium saltperfluorobutyric acid, silver (1+) salt206-786-3HFBA
Database identifiers
- CAS
375-22-4- PubChem CID
- 9777
- DTXSID
DTXSID4059916- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Perfluoroalkyl Acids
Ionic Liquids
Ionic Liquids -> Fluorinated Ionic Liquids
PFAS
PFAS -> Perfluorocarboxylic acids
PFAS -> OECD Category
PFAS
PFAS -> PFcarboxylic acids (PFCA)
PFAS -> Other/unspecified
PFAS
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
PesticidesPesticide -> EPA IRIS
Density1.645 @25 °C
Boiling Point120.8 °C @760 [mm Hg]
Physical DescriptionColorless liquid with an unpleasant odor; [MSDSonline]
Collision Cross Section
110.8 Ų [M-H-CO2]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
109.53 Ų [M-H-CO2]-
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 171) of reports.
Danger
H314 (99.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: Butanoic acid, heptafluoro-
Hazard Traits - Hazard Trait Undefined
Perfluorobutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Short-chain perfluorocarboxylic acids and their direct precursors: Environment tier II assessment
Hazards Summary
Corrosive to skin and eyes; [eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline] See Perfluorooctanoic acid. See Perfluorooctane sulfonic acid.
Hazard Classes and Categories
Skin Corr. 1A (99.4%)
Eye damage - category 1
Reproductive toxicity - Category 2
Safety & protection
Protective Action Criteria (PAC)
0.37 [mg/m3]
4.0 [mg/m3]
24 [mg/m3]
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Uses & manufacturing
Uses
Perfluorocarboxylic acids include Perfluoroacetic, Perfluoropropionic, Perfluorobutyric, Perfluorovaleric, Perfluorocaproic, Perfluoroheptanoic, Perfluorocaprylic, Perfluorononanoic, Perfluorocapric, Perfluoroundecanoic, and Perfluorododecanoic acid; These long-chain perfluoroalkanecarboxylic acids and their salts are used as wetting, dispersing, emulsifying, and foaming agents. They greatly reduce surface tension in aqueous solutions. [Ullmann]
non-polymer PFAS -> Paper and packaging -> Food-contact articles
• Antistatic protective photographic layers [Ref: CAS2019 (DE1961638)]
Use Classification
PFAS -> PFcarboxylic acids (PFCA)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing InformationButanoic acid, 2,2,3,3,4,4,4-heptafluoro-: ACTIVE
Applications
UsesHeptafluorobutyric acid is an ion pair reagent for reverse-phase HPLC. It is used in the sequencing, synthesis, and solubilizing of proteins and peptides. It is used as mobile phase modifier for enhancement of selectivity in the HPLC analysis of histone proteins. It is an effective additive for zinc electrodeposition.
Related reactions
27 records
Compound notes
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