CAS 656-46-2 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid (HCID 608772)

기본 정보

CAS: 656-46-2
표준 SMILES: O=C(O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: VJLDRFCNFNQTTH-UHFFFAOYSA-N
분자식: C8H4F2O4
평균 분자량: 202.11 g/mol
단동위원소 질량: 202.00776505

이름 및 식별자

우선 이름: 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid
IUPAC: 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
현지명: 2,2-디플루오로벤조디옥솔-5-카르복실산
영어명: 2,2-Difluorobenzodioxole-5-carboxylic acid
분자식: C8H4F2O4
분자량: 202.11

이름 및 동의어

656-46-22,2-Difluoro-1,3-benzodioxole-5-carboxylic acidDTXSID00346016RefChem:81007DTXCID50297089613-828-82,2-Difluorobenzo[d][1,3]dioxole-5-carboxylic acid2,2-Difluorobenzodioxole-5-carboxylic acid2,2-DIFLUORO-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACIDMFCD007924173,4-[Difluoromethylenedioxy]benzoic acidSCHEMBL351400

이름 더 보기

2,2-디플루오로벤조디옥솔-5-카르복실산BUTTPARK 29\01-69RARECHEM AL BO 09062,2-Difluoro-1,3-benzodioxole-5-ca5-Carboxy-2,2-difluoro-1,3-benzodioxole2,2-difuoro-[1,3]-benzodioxole-5-carboxy acid2,3-Difluoro-1,3-benzodioxole-5-carboxylic acid1,3-Benzodioxole-5-carboxylicacid, 2,2-difluoro-2,2-Difluoro-1,3-benzodioxole-5-carboxylicacid98%

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-2,2-Difluorobenzo[d][1,3]dioxole-5-carboxylicacid2,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACIDSBB053354AKOS005762881CS-W015523PB10171PS-6613

데이터베이스 식별자

CAS: 656-46-2
PubChem CID: 608772
DTXSID: DTXSID00346016
EC Number: 613-828-8

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 256

물리화학적 성질

녹는점: 178 · 178
끓는 점: 266.1 · 266.1±40.0 °C(Predicted)
밀도: 1.66 · 1.66±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.01 · 4.01±0.40(Predicted)
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.