기본 정보
- 표준 SMILES
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
XOCNYZFAMHDXJK-UHFFFAOYSA-N- 분자식
- C9H3F15O2
- 평균 분자량
- 428.09 g/mol
- 단동위원소 질량
- 427.98935264
이름 및 식별자
- 우선 이름
- Methyl perfluorooctanoate
- IUPAC
- methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
- 영어명
- Methyl perfluorooctanoate
- 분자식
- C9H3F15O2
- 분자량
- 428.1
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
376-27-2- PubChem CID
- 67824
- DTXSID
DTXSID8059924- EC Number
- 206-808-1
- Nikkaji
- J213.591D
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 546
실험 및 물리화학적 성질
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
PFAS -> Other/unspecified
PFAS -> PFcarboxylic acid ester
물리화학적 성질
- 끓는 점
- 159 · 159-160 °C(lit.)
- 밀도
- 1.786 g/mL · 1.786 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.305(lit.)
- 인화점
- 150 °F · 150 °F
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 무색
- Specific Gravity
- 1.786 · 1.786
- BRN
- 1809817 · 1809817
- 주요 응용
- PFAS 테스트
- InChI
- 1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
- InChIKey
- XOCNYZFAMHDXJK-UHFFFAOYSA-N
- SMILES
- COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- EPA
- Methyl perfluorooctanoate (376-27-2)
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
S - indicates a substance that is identified in a final Significant New Use Rule.
Substance: Methyl perfluorooctanoate
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29159000
- risk_code
- 36/37/38
- hazard_code
- F,Xi
- safety_code
- 24/25-26
- 위험 등급
- FLAMMABLE
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
Use Classification
PFAS -> PFcarboxylic acid ester
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
응용 분야
용도Methyl perfluorooctanoate may be employed in the following studies:Synthesis of monodisperse perfluoroalkyl N-polyethoxylated amides, potential nonionic fluorinated surfactants.To investigate the mutual solubility curves of fluorocarbon-hydrocarbon systems.Synthesis of fluorine-containing monomer, N-(5-hydroxypent-1-yl)perfluorooctaneamide.To investigate the vinyl ether formulations for use in step and flash imprint lithography.Preparation of 2-chloro-1,1-dicyano-2-(perfluoroheptyl)ethylene, a precursor for synthesizing perfluorocarbon-soluble dyes.
일반 설명Methyl perfluorooctanoate (MePFOA) is reported to be formed during storage of perfluorooctanoic acid (PFOA) in methanol. Its physical properties like density, boiling point and refractive index have been determined experimentally.
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