헵타플루오로뷰티르산
Heptafluorobutyric acid
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기본 정보
- CAS
375-22-4- 표준 SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
YPJUNDFVDDCYIH-UHFFFAOYSA-N- 분자식
- C4HF7O2
- 평균 분자량
- 214.04 g/mol
- 단동위원소 질량
- 213.98647681
개요
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.
이름 및 식별자
- 우선 이름
- Heptafluorobutyric acid
- IUPAC
- 2,2,3,3,4,4,4-heptafluorobutanoic acid
- 현지명
- 헵타플루오로뷰티르산
- 영어명
- Heptafluorobutyric acid
- 분자식
- C4HF7O2
- 분자량
- 214.04
이름 및 동의어
Heptafluorobutyric acid375-22-4Perfluorobutyric acidHeptafluorobutanoic acidHeptafluoro-1-butanoic acidPerfluoropropanecarboxylic acidBUTYRIC ACID, HEPTAFLUORO-Kyselina heptafluormaselna12VHZ8L29INSC-820CHEBI:39426H-0024
이름 더 보기
헵타플루오로뷰티르산헵타플루오로뷰티르산(HEPTAFLUOROBUTYRICACID)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
데이터베이스 식별자
- CAS
375-22-4- PubChem CID
- 9777
- DTXSID
DTXSID4059916- ChEMBL
CHEMBL367680- ChEBI
CHEBI:39426- UNII
- 12VHZ8L29I
- EC Number
- 206-786-3
- Nikkaji
- J42.917A
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 217
실험 및 물리화학적 성질
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]-
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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
유해성 정보
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
안전 및 보호
Protective Action Criteria (PAC)
0.37 [mg/m3]
4.0 [mg/m3]
화학 및 산업
약리 정보
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)
용도 및 제조
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
응용 분야
용도Heptafluorobutyric 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.
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