1,2-メチレンジオキシベンゼン

1,3-Benzodioxole

HCID 9229CAS 274-09-9

基本情報

標準SMILES
c1ccc2c(c1)OCO2
InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
分子式
C7H6O2
平均分子量
122.12 g/mol
単同位体質量
122.03677943

概要

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

名称と識別子

優先名称
1,3-Benzodioxole
IUPAC
1,3-benzodioxole
現地名
1,2-メチレンジオキシベンゼン
英語名
1,3-Benzodioxole
分子式
C7H6O2
分子量
122.12

名称と別名

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
名称をさらに表示
1,2-メチレンジオキシベンゼン1,3-ベンゾジオキソールカテコールメチレンエーテルホルムアルデヒドo-フェニレンアセタール1,3‐ベンゾジオキソール1,2-(メチレンジオキシ)ベンゼンBenzo[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

データベース識別子

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

物性

構造計算による物性

XLogP
2.1
極性表面積
18.5 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
9

実験および物理化学的性質

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

物理化学的性質

融点
-18 °C · -18 °C
沸点
172 · 172-173 °C(lit.)
比重(密度)
1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
蒸気圧
12 mm · 12 mm Hg ( 25 °C)
屈折率
20 · n20/D 1.539(lit.)
闪点
131 °F · 131 °F

化学的性質

化学的特性clear colourless to light yellow liquid. Insoluble in acids.

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

安全データ

wgk
3
tsca
TSCA listed
rtecs
DA5600000
ridadr
UN 1993 3/PG 3
hs_code
29329970
risk_code
20/22-22-10-36/37/38-20/21/22-10/22

化学と産業

用途と製造

General Manufacturing Information1,3-Benzodioxole: ACTIVE
応用分野 · 5 件

用途カテコールと、ジヨードメタンなど2置換ハロメタンから合成され、香水や殺虫剤、医薬品の原料となる。

用途有機合成原料。

説明1,3-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.

使用1,3-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.

一般的な説明Supersonic 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.

調製方法 · 1 件

1,3-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.

サプライヤー50 社

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]

補足説明

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

関連反応

130 件

関連ノート

読み込み中…