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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 91.1
실험 및 물리화학적 성질
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
- 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.
안전 및 규제
GHS 분류
GHS Classification
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
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
독성 정보
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
- 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
화학 및 산업
용도 및 제조
응용 분야
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
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
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
관련 반응
연결된 노트
불러오는 중…