ヘプタフルオロ酪酸

Heptafluorobutyric acid

HCID 9777

基本情報

CAS
375-22-4
標準SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey
YPJUNDFVDDCYIH-UHFFFAOYSA-N
分子式
C4HF7O2
平均分子量
214.04 g/mol
単同位体質量
213.98647681

概要

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.

名称と識別子

優先名称
Heptafluorobutyric acid
IUPAC
2,2,3,3,4,4,4-heptafluorobutanoic acid
現地名
ヘプタフルオロ酪酸
英語名
Heptafluorobutyric acid
分子式
C4HF7O2
分子量
214.04

名称と別名

Heptafluorobutyric acid375-22-4Perfluorobutyric acidHeptafluorobutanoic acidHeptafluoro-1-butanoic acidPerfluoropropanecarboxylic acidBUTYRIC ACID, HEPTAFLUORO-Kyselina heptafluormaselna12VHZ8L29INSC-820CHEBI:39426H-0024
名称をさらに表示
ヘプタフルオロ酪酸ヘプタフルオロ酪酸 (約0.5mol/L水溶液) [イオン対試薬]ヘプタフルオロ-n-酪酸2,2,3,3,4,4,4-ヘプタフルオロ酪酸ヘプタフルオロブタン酸ペル-フルオロブタン酸ペルフルオロブタン酸1-[N-(2,6-キシリル)グリシル]ピロリジンペルフルオロ酪酸2,2,3,3,4,4,4-ヘプタフルオロブタン酸へブタンフルオロ酪酸パーフルオロ-n-酪酸ヘプタフルオロ酪酸 (約0.5mol/L水溶液) [イオン対試薬]ヘプタフルオロ酪酸 [アミノ酸配列分析用]ペルフルオロ酪酸 (約0.5mol/L水溶液)ヘプタフルオロ‐N‐酪酸ヘプタフルオロ‐N‐酪酸溶液パーフルオロ酪酸ヘプタフルオロ酪酸 溶液ヘプタフルオロ酪酸, 99%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

データベース識別子

CAS
375-22-4
PubChem CID
9777
DTXSID
DTXSID4059916
ChEMBL
CHEMBL367680
ChEBI
CHEBI:39426
UNII
12VHZ8L29I
EC Number
206-786-3
Nikkaji
J42.917A

物性

構造計算による物性

XLogP
2.2
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
9
回転可能結合数
2
重原子数
13

実験および物理化学的性質

Chemical Classes · 3 件

Other Classes -> Perfluoroalkyl Acids

Ionic Liquids

Ionic Liquids -> Fluorinated Ionic Liquids

PFAS · 6 件

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]

物理化学的性質

融点
-17.5 °C · -17.5 °C
沸点
120 °C755 · 120 °C755 mm Hg(lit.)
比重(密度)
1.645 g/mL · 1.645 g/mL at 25 °C(lit.)
蒸気密度
7 · 7 (vs air)
蒸気圧
10 mm · ~10 mm Hg ( 25 °C)
屈折率
20 · n20/D 1.3(lit.)

化学的性質

化学的特性Clear colorless to faintly yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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 · 3 件

Skin Corr. 1A (99.4%)

Eye damage - category 1

Reproductive toxicity - Category 2

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.37 [mg/m3]

4.0 [mg/m3]

24 [mg/m3]

毒性情報

Target OrgansDevelopmental
Adverse EffectsDermatotoxin - Skin burns.
EPA IRIS Information · 3 件

Perfluorobutanoic Acid (PFBA)

Developmental

1 x 10 ^-3 mg/kg-day

RAIS Toxicity Values · 4 件

0.001

IRIS Current

0.006

IRIS Current

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4 件

Perfluorobutanoic acid (PFBA)

PFAS

6

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 件

7.80e+01

1.20e+03

1.80e+01

(G)

6.50e-03

1.00e-03

安全データ

F
3-8-10
wgk
3
tsca
TSCA listed
rtecs
ET4025000
ridadr
UN 3265 8/PG 2
hs_code
29159000

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

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)

用途と製造

Uses · 3 件

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 · 2 件

PFAS -> PFcarboxylic acids (PFCA)

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

General Manufacturing InformationButanoic acid, 2,2,3,3,4,4,4-heptafluoro-: ACTIVE
応用分野 · 3 件

用途アミノ酸配列分析における転換反応試薬。

使用Heptafluorobutyric acid (HBFA) has been used widely for purifying neuropeptides because of its excellent resolution. The use of heptafluorobutyric acid as a volatile ion-pair reagent in the high-performance liquid chromatographic isolation of SB-223070 John K. Heptafluorobutyric acid is a strong acid and ion-pairing agent that is used in analytical chemistry, notably in HPLC and in gas chromatography/mass spectrometry (GC/MS), in a similar manner to trifluoroacetic acid (TFA). The strong acidity of HFBA ensures that other acidic groups such as carboxylic acid moieties on biomolecules remain protonated, and thus the biomolecule samples are able to interact with organic solvents in such processes as reverse phase chromatography. The longer alkyl chain of HFBA makes it more hydrophobic than TFA, and thus HFBA can be utilized with more hydrophobic samples. HFBA (0.1%) has been used in the mobile phase of an HPLC/LC-MS protocol for the detection of marine bacterioplankton sideophores.A study of the effects of various acids, including HFBA, on the resolution of intact proteins by reversed-phase LC/ESI-MS has been published.A modified version of the peptide ladder sequencing technique that incorporates allyl isothiocyanate and HFBA has been reported.

一般的な説明Perfluorobutyric acid is an effective additive for zinc electrodeposition.

調製方法

純化方法Fractionally distil the acid twice in an Oldershaw column (p 10) with an automatic vapour-dividing head, the first distillation being in the presence of conc H2SO4 as a drying agent. (Take care with the hot acid.) [Beilstein 2 IV 810.]

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補足説明

定義ChEBI: A monocarboxylic acid that is perfluorinated butyric acid.

関連反応

27 件

化合物ノート

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