프로로말론산디에틸에스테르

Diethyl fluoromalonate

HCID 12702CAS 685-88-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(F)C(=O)OCC
InChIKey: GOWQBFVDZPZZFA-UHFFFAOYSA-N
분자식: C7H11FO4
평균 분자량: 178.16 g/mol
단동위원소 질량: 178.06413705

이름 및 식별자

우선 이름: Diethyl fluoromalonate
IUPAC: diethyl 2-fluoropropanedioate
현지명: 프로로말론산디에틸에스테르
영어명: Diethyl fluoromalonate
분자식: C7H11FO4
분자량: 178.16

이름 및 동의어

Diethyl fluoromalonateDiethyl 2-fluoromalonateFluoromalonic acid diethyl esterDiethyl fluoropropanedioatePropanedioic acid, fluoro-, diethyl esterMALONIC ACID, FLUORO-, DIETHYL ESTEREINECS 211-684-7NSC 521723BRN 17756869RG5PXU326NSC-521723DTXSID80218626

이름 더 보기

프로로말론산디에틸에스테르디에틸플로말로네이트다이에틸 플루오로말로네이트Propanedio1,2-DifluoromalonateEthyl fluoromalonateDiethyl fluoromalonnateDiethylfluoroMalonate96%DiethylFluoromalonate>Diethylfluoromalonate,97%

EC 211-684-74-02-00-01899 (Beilstein Handbook Reference)RefChem:587223DTXCID30141117Propanedioic acid, fluoro-, diethyl ester (9CI)211-684-7685-88-11,3-diethyl 2-fluoropropanedioate

데이터베이스 식별자

CAS: 685-88-1
PubChem CID: 12702
DTXSID: DTXSID80218626
UNII: 9RG5PXU326
EC Number: 211-684-7
Nikkaji: J205.996G

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 121 · 121-122 °C30 mm Hg(lit.)
밀도: 1.129 g/mL · 1.129 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.407(lit.)
인화점: 144 °F · 144 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 10.4 · 10.40±0.46(Predicted)
물리적 상태: 액체
Specific Gravity: 1.129 · 1.129
색상: 무색~담황색 투명
BRN: 1775686 · 1775686
InChI: InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: GOWQBFVDZPZZFA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(F)C(OCC)=O
NIST: Diethyl fluoromalonate(685-88-1)

화학적 성질

CLEAR COLOURLESS TO PALE YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

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 49 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 03-06-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/12112

Hazard Classes and CategoriesSkin Corr. 1C (100%)

안전 데이터

wgk: 3
rtecs: OO1670000
ridadr: UN 3265 8/PG 2
HS 번호: 29171900
risk_code: 34
hazard_code: C,T
safety_code: 26-36/37/39-45-25-27
포장분류: III
위험 등급: 8
F 고인화성물질: 19
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도The kinetic parameters of diethyl fluoromalonate in hemolysates were used to study carboxylesterase activities in complex systems.

일반 설명The reaction of diethyl fluoromalonate with electron-poor and electron-rich, sterically hindered and unhindered aryl bromides and chlorides were studied.