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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 217
実験および物理化学的性質
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
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]-
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.)
- 闪点
- 120 · 120-121°C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- Chloroform: soluble; Methanol: soluble
- 外見
- 粉
- 酸解離定数(Pka)
- 1 · pK1:0.17 (25°C)
- 比重
- 1.6 · approximate 1.6
- 色
- 無色透明~微黄色
- PH
- 1 · 1 (H2O, 20℃)
- 水溶解度
- 混和性
- BRN
- 1426882 · 1426882
- Henry's Law Constant
- 8.1 · 8.1×10-1 mol/(m3Pa) at 25℃, Kwan (2001)
- InChI
- 1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
- InChIKey
- YPJUNDFVDDCYIH-UHFFFAOYSA-N
- SMILES
- OC(=O)C(F)(F)C(F)(F)C(F)(F)F
- CAS データベース
- 375 · 375-22-4(CAS DataBase Reference)
- NISTの化学物質情報
- Butanoic acid, heptafluoro-(375-22-4)
- EPAの化学物質情報
- Heptafluorobutyric acid (375-22-4)
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
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
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
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
安全と保護具
Protective Action Criteria (PAC)
0.37 [mg/m3]
4.0 [mg/m3]
24 [mg/m3]
毒性情報
EPA IRIS Information
Perfluorobutanoic Acid (PFBA)
Developmental
1 x 10 ^-3 mg/kg-day
RAIS Toxicity Values
0.001
IRIS Current
0.006
IRIS Current
USGS Health-Based Screening Levels for Evaluating Water-Quality
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
7.80e+01
1.20e+03
1.80e+01
(G)
6.50e-03
1.00e-03
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
2.30e+02
3.50e+03
5.50e+01
1.00e-03
Volatile
Mutagen
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
- risk_code
- 34-35
- 化審法
- (2)-1182
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1A
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
薬理情報
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)
用途と製造
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
応用分野
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: A monocarboxylic acid that is perfluorinated butyric acid.
関連反応
化合物ノート
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