기본 정보
- 표준 SMILES
O=C(O)C(F)F- InChIKey
PBWZKZYHONABLN-UHFFFAOYSA-N- 분자식
- C2H2F2O2
- 평균 분자량
- 96.03 g/mol
- 단동위원소 질량
- 96.00228574
개요
Difluoroacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It is functionally related to an acetic acid. It is a conjugate acid of a difluoroacetate.
이름 및 식별자
- 우선 이름
- Difluoroacetic acid
- IUPAC
- 2,2-difluoroacetic acid
- 현지명
- 디플로르아세트산
- 영어명
- Difluoroacetic acid
- 분자식
- C2H2F2O2
- 분자량
- 96.03
이름 및 동의어
DIFLUOROACETIC ACID381-73-7Acetic acid, difluoro-ZQK1C95K3NAcetic acid, 2,2-difluoro-DTXSID2059932CHEBI:23716RefChem:133589DTXCID5039430206-839-02,2-Difluoroacetic acidDifluoressigsaeure
이름 더 보기
다이플루오로아세트산디플로르아세트산DIFLUOROACETATEifluoroaceticaciVITAS-BB TBB000649difluoro-aceticaciDifluoroaceticacid98%Twotrifluoroacetic acid
1,1-difluoroacetic acidC2H2F2O2MFCD00004220EINECS 206-839-0UNII-ZQK1C95K3NBRN 1098588AI3-28548difluoracetic acid
데이터베이스 식별자
- CAS
381-73-7- PubChem CID
- 9788
- DTXSID
DTXSID2059932- ChEMBL
CHEMBL453969- ChEBI
CHEBI:23716- UNII
- ZQK1C95K3N
- EC Number
- 206-839-0
- Nikkaji
- J54.208C
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 60.6
실험 및 물리화학적 성질
SpringerMaterials PropertiesCoriolis coupling
물리화학적 성질
- 녹는점
- -1 °C · -1 °C (lit.)
- 끓는 점
- 132 · 132-134 °C (lit.)
- 밀도
- 1.526 g/mL · 1.526 g/mL at 25 °C (lit.)
- 증기압
- 11.7 hPa · 11.7hPa at 25℃
- 굴절률
- 20 · n20/D 1.344(lit.)
- 인화점
- 174 °F · 174 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 540.54 g/L · 540.54g/L in organic solvents at 20 ℃
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 1 · pK1:1.33 (25°C)
- 색상
- 투명한 무색~연한 갈색
- Specific Gravity
- 1.527 · 1.527 (20℃)
- 수용성
- 1000 g/L · 1000g/L at 37℃
- BRN
- 1098588 · 1098588
- Henry's Law Constant
- 3 · 3.0×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- InChI
- 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
- InChIKey
- PBWZKZYHONABLN-UHFFFAOYSA-N
- SMILES
- OC(=O)C(F)F
- LogP
- 0.601 at · 0.601 at 37℃
- NIST
- Difluoroacetic acid(381-73-7)
- EPA
- Acetic acid, difluoro- (381-73-7)
화학적 성질
clear colorless to light brown liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory.
Danger
H227: Combustible liquid [Warning Flammable liquids]
유해성 정보
Regulatory Information
Regulation (EC) No 396/2005 (amended)
Status: Cease Manufacture Update: 08-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11679
Acetic acid, difluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Corr. 1A (100%)
Flammable liquids - Category 4
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG9900000
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29159080
- risk_code
- 34-35
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- 위험 참고 사항
- Corrosive
- Hazard Classifications
- Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
General Manufacturing InformationAcetic acid, 2,2-difluoro-: ACTIVE
응용 분야
용도Used in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.
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추가 설명
정의ChEBI: A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines.
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