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메틸렌디옥시벤젠

1,3-Benzodioxole

HCID 9229
새 노트새 반응견적 요청하기
인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
274-09-9
표준 SMILES
c1ccc2c(c1)OCO2
InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
분자식
C7H6O2
평균 분자량
122.12 g/mol
단동위원소 질량
122.03677943

개요

1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.

이름 및 식별자

우선 이름
1,3-Benzodioxole
IUPAC
1,3-benzodioxole
현지명
메틸렌디옥시벤젠
영어명
1,3-Benzodioxole
분자식
C7H6O2
분자량
122.12

이름 및 동의어

1,3-BENZODIOXOLE274-09-91,2-Methylenedioxybenzene1,2-(Methylenedioxy)benzene1,3-Dioxaindan2H-1,3-Benzodioxole3,4-MethylenedioxybenzeneMethylenedioxybenzeneo-(Methylenedioxy)benzene1,3-BenzodioxolaneBenzene, 1,2-(methylenebis(oxy))-F0XLL582B8
이름 더 보기
1,3-벤조다이옥솔1,3-벤조디옥솔메틸렌디옥시벤젠Benzo[d][1,3]dioxoleBenzodioxoleMDB1,3-BENZODIOXOL1,2-METHYLENDIOXYBENZENE1,2-Methylenedioxybenzene (MDB)1,3-Dioxindan1,3-DIOXAINDANEBENZO[1,3]DIOXOLE
CHEBI:38732NSC-30095DTXSID9051951Benzene, 1,2-[methylenebis(oxy)]-RefChem:72468DTXCID2030514205-992-0methylene dioxybenzene

데이터베이스 식별자

CAS
274-09-9
PubChem CID
9229
DTXSID
DTXSID9051951
ChEMBL
CHEMBL4757380
ChEBI
CHEBI:38732
UNII
F0XLL582B8
EC Number
205-992-0
Nikkaji
J25.405C

물성

구조 계산 물성보충 중

XLogP
2.1
극성 표면적
18.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
9
형식 전하
0
복잡도
91.1

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure0.57 [mmHg]
Physical DescriptionColorless liquid with an aromatic odor; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
-18 °C · -18 °C
끓는 점
172 · 172-173 °C(lit.)
밀도
1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
증기압
12 mm · 12 mm Hg ( 25 °C)
굴절률
20 · n20/D 1.539(lit.)
인화점
131 °F · 131 °F
저장 조건
Inert atmosphere,Room Temperature
용해도
2 g/L · 2g/L
물리적 상태
가루
색상
노란색에서 주황색, 갈색까지
수용성
0.2 g/100mL · 0.2g/100mL(25℃)
BRN

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H226 (52.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 93 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 1,3-Benzodioxole

Status: Active Update: 02-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5968

1,2-Methylenedioxybenzene: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1,3-Benzodioxole: Environment tier I assessment
Hazards SummaryCauses somnolence and coma in oral lethal-dose studies of mice; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Dihydrosafrole.
Hazard Classes and CategoriesFlam. Liq. 3 (52.7%)

독성 정보

Adverse EffectsNeurotoxin - Other CNS neurotoxin

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DA5600000
ridadr

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzodioxole: ACTIVE
응용 분야 · 3건

개요1,3-Benzodioxole, widely found in plant products, has shown potent antioxidant and antibacterial activities. It has recently been reported that 1,3-benzodioxole derivatives possess cytotoxic activity against several human tumor cell lines, including human colon carcinoma cells and multidrug-resistant nasopharyngeal carcinoma cells. No cytotoxic effects were noticed at a concentration of 10-4 M.

용도1,3-Benzodioxole is useful in gemological stimulant detection. It is also used as a precursor for perfumes, photo initiators, agrochemicals and pharmaceuticals. 1,3-benzodimine is an intermediate for the synthesis of the drugs oxolinic acid, cinoxacin and miloxacin.

일반 설명Supersonic jet fluorescence spectra of 1,3-benzodioxole has been studied. The far-infrared spectrum of the vapour of 1,3-benzodioxole has been reported. The electronic absorption spectra and the laser-induced fluorescence spectra of supersonic-jet-cooled 1,3-benzodioxole molecules has been investigated.

제조 방법 · 1건

생산 방법1,3-Benzodioxole is synthesized through the reaction of catechol with dihalomethanes, typically employing a concentrated aqueous alkaline solution in the presence of tetraalkylammonium or phosphonium salts, sometimes in the presence of alkyl iodides. 1,3-Benzodioxole is an important intermediate in organic synthesis, especially for the preparation of alkaloids.

상·하류 제품 정보

상류 원료

발연황산에틸알코올아세톤

관련 반응

130건
반응 기록 만들기
HRID 8843 반응식
HRID 8843반응물로uspto-grants-2006_08
HRID 11249 반응식
HRID 11249반응물로uspto-grants-2006_08
HRID 36475 반응식
HRID 36475반응물로uspto-grants-1995_05
HRID 37584 반응식
HRID 37584반응물로uspto-grants-1995_05
HRID 97386 반응식
HRID 97386반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 174604 반응식
HRID 174604반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 177089 반응식
HRID 177089생성물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 199342 반응식
HRID 199342생성물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
115506 · 115506
InChI
1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
SMILES
C1Oc2ccccc2O1
LogP
2.08 · 2.08
NIST
1 · 1,3-Benzodioxole(274-09-9)
EPA
1 · 1,3-Benzodioxole (274-09-9)

화학적 성질

clear colourless to light yellow liquid. Insoluble in acids.

UN 1993 3/PG 3
HS 번호
29329970
risk_code
20/22-22-10-36/37/38-20/21/22-10/22
hazard_code
Xn,Xi
safety_code
23-24/25-36/37/39-26-16-36
포장분류
III
위험 등급
3
기존화학 물질
KE-23904
위험 참고 사항
Irritant
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
10 - Combustible liquids
염화칼슘
Para-포름알데하이드
디에틸에테르
카테콜
다이메틸 설폭사이드
수산화나트륨
1-IODO-3,4-메틸렌디옥시벤젠

하류 제품

Piperonyl chloride3,4-메틸렌디옥시페닐이소티오시아네이트3,4-(Methylenedioxy)phenylacetonitrile1,2-(Methylenedioxy)-4-nitrobenzene헤리오트로핀4-Nitrocatechol피페로닐포름알데히드에틸바닐린Homopiperonylamine(+/-)-1-(1,3-Benzodioxol-5-yl)-2-broMo-1-pentanone5-클로로-1,3-벤조디옥솔N,N,N',N'-Tetraethylmethylenediamine3,4-(메틸렌디옥시)부티로페논1,3-벤조디옥솔-4-카르복실산

추가 설명

정의ChEBI: 1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.