메틸렌디옥시벤젠

1,3-Benzodioxole

HCID 9229CAS 274-09-9

기본 정보

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 물성

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

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

화학적 성질

clear colourless to light yellow liquid. Insoluble in acids.

안전 및 규제

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
UN 1993 3/PG 3
HS 번호
29329970
risk_code
20/22-22-10-36/37/38-20/21/22-10/22

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

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

관련 반응

130건

연결된 노트

불러오는 중…