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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 91.1
実験および物理化学的性質
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
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 2 g/リットル · 2g/リットル
- 外見
- 粉
- 色
- 黄色からオレンジ、茶色
- 水溶解度
- 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
- CAS データベース
- 274 · 274-09-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Benzodioxole(274-09-9)
- EPAの化学物質情報
- 1 · 1,3-Benzodioxole (274-09-9)
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
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
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
毒性情報
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
- 化審法
- (5)-5342
- 消防法
- 危-4-2-III
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-36/37/39-26-16-36
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
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
1,3-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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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
関連ノート
読み込み中…