2,2-디플루오로-1,3-벤조디옥솔-4-카르복실산

2,2-Difluoro-1,3-dioxaindane-4-carboxylic acid

HCID 2774067

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 126120-85-2
표준 SMILES: O=C(O)c1cccc2c1OC(F)(F)O2
InChIKey: ZGAQVJDFFVTWJK-UHFFFAOYSA-N
분자식: C8H4F2O4
평균 분자량: 202.11 g/mol
단동위원소 질량: 202.00776505

이름 및 식별자

우선 이름: 2,2-Difluoro-1,3-dioxaindane-4-carboxylic acid
IUPAC: 2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
현지명: 2,2-디플루오로-1,3-벤조디옥솔-4-카르복실산
영어명: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid
분자식: C8H4F2O4
분자량: 202.11

이름 및 동의어

2,2-difluoro-1,3-dioxaindane-4-carboxylic acidRefChem:440944681-201-6126120-85-22,2-Difluoro-1,3-benzodioxole-4-carboxylic acid2,2-Difluorobenzo[d][1,3]dioxole-4-carboxylic acidMFCD016314732,2-Difluoro-1,3-benzodioxole-4-carboxylicacid1,3-Benzodioxole-4-carboxylic acid, 2,2-difluoro-2,2-difluoro-2H-1,3-benzodioxole-4-carboxylic acid2,3-(Difluoromethylenedioxy)benzoic acid2,2-difluorobenzo[d]1,3-dioxolene-4-carboxylic acid

이름 더 보기

2,2-디플루오로-1,3-벤조디옥솔-4-카르복실산BUTTPARK 29\02-68RARECHEM AL BE 0476Fludioxonil metabolite CGA 1921552,2-Difluorobenzodioxole-4-carboxylic acid62,2-Difluoro-1,3-benzodioxo-4-carboxylic acid

fludioxonil TP21,3-Benzodioxole-4-carboxylic acid, 2,2-difluoro-; 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid; 2,2-Difluorobenzo[d][1,3]dioxole-4-carboxylic acid; 2,3-(Difluoromethylenedioxy)benzoic acid; Fludioxonil-despyrrol carboxylic acidSCHEMBL977744Fludioxonil-TP CGA 192155SCHEMBL29710998DTXSID80378870EBC-63095SBB092861

데이터베이스 식별자

CAS: 126120-85-2
PubChem CID: 2774067
DTXSID: DTXSID80378870
EC Number: 681-201-6
Nikkaji: J1.490.440I

물성

구조 계산 물성

XLogP: 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

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

물리화학적 성질

녹는점: 202 · 202-205°C
끓는 점: 260.8 · 260.8±40.0 °C(Predicted)
밀도: 1.66 · 1.66±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.49 · 3.49±0.40(Predicted)
색상: 흰색에서 황백색까지
BRN: 7292629 · 7292629
InChI: 1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)
InChIKey: ZGAQVJDFFVTWJK-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc2OC(F)(F)Oc12

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.