基本情報
- 標準SMILES
Brc1ccc2oc3ccccc3c2c1- InChIKey
CRJISNQTZDMKQD-UHFFFAOYSA-N- 分子式
- C12H7BrO
- 平均分子量
- 247.09 g/mol
- 単同位体質量
- 245.96802694
概要
2-Bromodibenzofuran is a halogenated dibenzofuran. It is relatively nontoxic although it is irritating to mucous membranes and the upper respiratory tract. It is primarily a laboratory chemical although it can be generated from the production of coal tar or coal gas.
名称と識別子
- 優先名称
- 2-Bromodibenzofuran
- IUPAC
- 2-bromodibenzofuran
- 現地名
- 2-ブロモジベンゾフラン
- 英語名
- 2-Bromodibenzofuran
- 分子式
- C12H7BrO
- 分子量
- 247.09
名称と別名
名称をさらに表示
データベース識別子
- CAS
86-76-0- PubChem CID
- 6856
- DTXSID
DTXSID20235337- UNII
- C36TC73SME
- EC Number
- 659-733-5
- Nikkaji
- J405.015K
物性
構造計算による物性
- XLogP
- 4.8
- 極性表面積
- 13.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 218
物理化学的性質
- 融点
- 121 · 121-122℃
- 沸点
- 344 ℃ · 344℃
- 比重(密度)
- 1.577 · 1.577
- 屈折率
- 1.529 · 1.5290 (estimate)
- 闪点
- 162 ℃ · 162℃
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 熱メタノールに可溶。
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- InChI
- InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
- InChIKey
- CRJISNQTZDMKQD-UHFFFAOYSA-N
- SMILES
- O1C2=CC=CC=C2C2=CC(Br)=CC=C12
化学的性質
化学的特性off-white powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
毒性情報
Treatment
EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Toxicity Summary
As a strong lachrymator, one of the most probable protein targets is the TRPA1 ion channel that is expressed in sensory nerves (trigeminal nerve) of the eyes, nose, mouth and lungs. Halogenated dibenzofurans (PCDFs and PBDFs) bind the aryl hydrocarbon receptor (AhR), which increases its ability to activate transcription in the XRE (xenobiotic resoponse element) promoter region. Specifically AhR binds to the PCDF, translocates it to the nucleus and together with hydrocarbon nuclear translocator (ARNT) and xenobiotic responsive element (XRE) increases the expression of CYP1A1 and aryl hydrocarbon hydroxylase (CYP1B1). AhR signaling also increseases conversion of arachidonic acid to prostanoids via cyclooxygenase-2, alters Wnt/beta-catenin signaling downregulating Sox9 and alters signaling by receptors for inflammatory cytokines. AhR signalling also alters proteasomal degradation of steroid hormone receptors, alters cellular UVB stress response and changes the differentiation of certain T-cell subsets. The resulting AhR mediated activation and alteration leads to body weight loss, cancer and thymic atrophy (characteristic of immune and endocrine disruption) which are common toxic responses to PCDFs and related toxic halogenated aryl hydrocarbons.
安全データ
- hs_code
- 29329990
- risk_code
- 22-36-53
- 化審法
- (5)-22
- safety_code
- 26-36-60-61
化学と産業
用途と製造
Uses
2-Bromodibenzofuran is an industrial chemical. Small amounts may be produced through the production of coal tar or in coal gasification operations. Dibenzofurans are released to the ambient air from combustion sources. Dibenzofurans may be found in coke dust, grate ash, fly ash, and flame soot. The general public may be exposed to dibenzofurans through the inhalation of contaminated air or through the consumption of contaminated drinking water or food. Dibenzofurans have been identified in tobacco smoke.
応用分野
説明2-Bromo-dibenzofuran is the bromo modified form of dibenzofuran, an aromatic compound consisting two benzene rings fused to a central furan ring. It can be used as a reagent in Friedel-Crafts acylation reactions.
使用2-Bromodibenzofuran is used as a reagent in Friedel-Crafts acylation reactions.
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