1-(2,2-다이플루오로-벤조[1,3]다이옥솔-5-일)-사이클로프로판카복실산

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

HCID 44206103

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 862574-88-7
표준 SMILES: O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: IELWGOUPQRHXLS-UHFFFAOYSA-N
분자식: C11H8F2O4
평균 분자량: 242.17 g/mol
단동위원소 질량: 242.03906518

이름 및 식별자

우선 이름: 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid
IUPAC: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
현지명: 1-(2,2-다이플루오로-벤조[1,3]다이옥솔-5-일)-사이클로프로판카복실산
영어명: 1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicacid
분자식: C11H8F2O4
분자량: 242.18

이름 및 동의어

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acidRefChem:420191800-301-4862574-88-71-(2,2-Difluorobenzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)CYCLOPROPANECARBOXYLIC ACID1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acidMFCD131900011-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicacid1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPANE-1-CARBOXYLIC ACID1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxylic acid

이름 더 보기

1-(2,2-다이플루오로-벤조[1,3]다이옥솔-5-일)-사이클로프로판카복실산1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicEOS-610001-(2,2-DifLuorobenzo[1,3]dioxoLLumacator intermediateTezacaftor intermediate 031-(2,2-Difluorobenzo[1,3]dioxol-5-yl)1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropan

1-(22-Difluorobenzo[13]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-Difluorobenzo(d)(1,3)dioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic Acid;1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic Acid;1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic Acid;1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic Acid;1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic Acid;Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-EC 800-301-4SCHEMBL350751orb3031721

데이터베이스 식별자

CAS: 862574-88-7
PubChem CID: 44206103
DTXSID: DTXSID00657891
EC Number: 800-301-4

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 353

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

끓는 점: 331.1 · 331.1±42.0 °C(Predicted)
밀도: 1.59 · 1.59±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름; 디클로로메탄; 메탄올 에 용해됨
산도 계수 (pKa): 4.03 · 4.03±0.20(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey: IELWGOUPQRHXLS-UHFFFAOYSA-N
SMILES: C1(C2=CC=C3OC(F)(F)OC3=C2)(C(O)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.