메틸2,2-디플루오로벤조[d][1,3]디옥솔-5-카르복실레이트

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester

HCID 59129261CAS 773873-95-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
분자식: C9H6F2O4
평균 분자량: 216.14 g/mol
단동위원소 질량: 216.02341511

이름 및 식별자

우선 이름: 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
IUPAC: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
현지명: 메틸2,2-디플루오로벤조[d][1,3]디옥솔-5-카르복실레이트
영어명: methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
분자식: C9H6F2O4
분자량: 216.14

이름 및 동의어

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl esterRefChem:413849616-458-5773873-95-3Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylatemethyl 2,2-difluoro-1,3-benzodioxole-5-carboxylateMFCD06203771C9H6F2O4Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate2,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID METHYL ESTERSCHEMBL1012928PB43449

이름 더 보기

메틸2,2-디플루오로벤조[d][1,3]디옥솔-5-카르복실레이트EOS-61003uorobenzo[d][1,3]dioxoLMethyl2,2-difluoropiperonateMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylatMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-caroxylateMethy12,2-difluorobenzo[d][1,3]dioxole-5- carboxylate

DS-14294SY041919CS-00084742,2-difluoro-benzo[1,3] dioxole-5-carboxylic acid methyl esterAMY13372Methyl2,2-difluorobenzo[d][1,3]dioxole-5-carboxylateDTXSID90731053AKOS016001137

데이터베이스 식별자

CAS: 773873-95-3
PubChem CID: 59129261
DTXSID: DTXSID90731053
EC Number: 616-458-5

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

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

물리화학적 성질

끓는 점: 227.4 · 227.4±40.0 °C(Predicted)
밀도: 1.47 · 1.47±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
InChI: InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
SMILES: O1C2=CC=C(C(OC)=O)C=C2OC1(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 84.6% (11 of 13) of all reports.

Warning

H315 (15.4%): 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 13 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.