기본 정보
- 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
이름 더 보기
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 물성
- 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
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
- 녹는점
- -17.5 °C · -17.5 °C
- 끓는 점
- 120 °C755 · 120 °C755 mm Hg(lit.)
- 밀도
- 1.645 g/mL · 1.645 g/mL at 25 °C(lit.)
- 증기 밀도
- 7 · 7 (vs air)
- 증기압
- 10 mm · ~10 mm Hg ( 25 °C)
- 굴절률
- 20 · n20/D 1.3(lit.)
- 인화점
- 120 · 120-121°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- Chloroform: soluble; Methanol: soluble
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 1 · pK1:0.17 (25°C)
- Specific Gravity
- 1.6 · approximate 1.6
- 색상
- 무색투명~엷은 노란색
- 수소이온지수(pH)
- 1 · 1 (H2O, 20℃)
- 수용성
- 혼용 가능
- 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
- NIST
- Butanoic acid, heptafluoro-(375-22-4)
- EPA
- Heptafluorobutyric acid (375-22-4)
화학적 성질
Clear colorless to faintly yellow liquid
안전 및 규제
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
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]
24 [mg/m3]
독성 정보
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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ET4025000
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29159000
- risk_code
- 34-35
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- KE-18261
- F 고인화성물질
- 3-8-10
- 위험 참고 사항
- Corrosive
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1A
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
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
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.
일반 설명Perfluorobutyric acid is an effective additive for zinc electrodeposition.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A monocarboxylic acid that is perfluorinated butyric acid.
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