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2,2',3,3',4,4',5,5'-オクタブロモビフェニル

2,2',3,3',4,4',5,5'-Octabromobiphenyl

HCID 119294
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
67889-00-3
標準SMILES
Brc1cc(-c2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIKey
HHYHNDNRLUQCEG-UHFFFAOYSA-N
分子式
C12H2Br8
平均分子量
785.4 g/mol
単同位体質量
777.36234686

概要

2,2',3,3',4,4',5,5'-Octabromobiphenyl is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)

名称と識別子

優先名称
2,2',3,3',4,4',5,5'-Octabromobiphenyl
IUPAC
1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenyl)benzene
現地名
2,2',3,3',4,4',5,5'-オクタブロモビフェニル
英語名
octabromobiphenyl
分子式
C12H2Br8
分子量
785.38

名称と別名

67889-00-32,2',3,3',4,4',5,5'-octabromobiphenyl1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenyl)benzeneC87IGK9D50RefChem:908466PBB 1942,2',3,3',4,4',5,5'-Octabromobiphenyl (PBB 194)UNII-C87IGK9D50SCHEMBL1352856DTXSID10987252MSK6429SCA88900
名称をさらに表示
2,2',3,3',4,4',5,5'-オクタブロモビフェニル2,2′,3,3′,4,4′,5,5′-オクタブロモビフェニル2,23,34,45,5OctabroMobiphenyl2,2',3,3',4,4',5,5'-Octabromodiphenylether1,1'-Biphenyl, 2,2',3,3',4,4',5,5'-octabromo-1,1'-Biphenyl, 2,2',3,3',4,4',5,5'-octabromo-2,2’,3,3’,4,4’,5,5’-Octabrombiphenyl in Iso-octane2,2 ', 3,3', 4,4 ', 5,5' - octabromobiphenyl (BB-194)
NS000504812,3,4,5,2',3',4',5'-OctabromobiphenylQ27275315

データベース識別子

CAS
67889-00-3

物性

構造計算による物性

XLogP
9.1
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
1
重原子数
20
形式電荷
0
複雑度
307

実験および物理化学的性質

Collision Cross Section193 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]

物理化学的性質

融点
235 °C · 235 °C
沸点
533.3 · 533.3±45.0 °C(Predicted)
比重(密度)
2.763 · 2.763±0.06 g/cm3(Predicted)
貯蔵温度
Refrigerator
溶解性
ベンゼン(微量)、クロロホルム(微量、加温)
外見
個体
色
ホワイトからオフホワイト
InChI
InChI=1S/C12H2Br8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H
InChIKey
HHYHNDNRLUQCEG-UHFFFAOYSA-N
SMILES
C1(C2=CC(Br)=C(Br)C(Br)=C2Br)=CC(Br)=C(Br)C(Br)=C1Br

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

安全と保護具

Minimum Risk LevelAcute Oral: 0.01 mg/kg/day (L134)

毒性情報

Treatment · 1 件

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.

Health EffectsPBB exposure may cause weight loss, skin disorders (such as acne), nervous and immune systems effects, and effects on the liver, kidneys, and thyroid gland. (L628)
Exposure RoutesOral (L628) ; inhalation (L628) ; dermal (L628)
Toxicity Summary · 1 件

The exact mechanism of toxicty of PBBs varies depending on the specific congener. The predominant interaction is believed to involve the aryl hydrocarbon receptor (AhR). PBBs bind to and activate the AhR, which in turn initiates the transcriptional upregulation of a number of genes, affecting biochemical and endocrine pathways, cell cycle regulation, morphogenesis, oxidative stress response, and various other processes. This results in the numerous toxic responses characteristic of PBBs. Some of the known induced genes include the cytochrome P-450-dependent monooxygenases CYP1A1 and CYP1A2. (L628)

Signs and SymptomsSymptoms of PBB exposure may include nausea, abdominal pain, loss of appetite, joint pain, fatigue, and weakness. (L629)
Carcinogen Classification2A, probably carcinogenic to humans. (L135)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

PBBs can be absorbed via oral, inhalation, and dermal routes. Due to their lipophilic nature, PBBs, especially the highly brominated congeners, tend to accumulate in lipid-rich tissues such as the liver, adipose, skin, and breast milk. Certain PBB compounds are metabolized by the microsomal monooxygenase system catalyzed by cytochrome P-450 of the type induced by phenobarbital. The rate of metabolism may depends on the bromine substitution pattern. PBB congeners of low bromine content are transformed into hydroxylated derivatives that are predominately eliminated in the urine. Highly brominated congeners are either retained or excreted unchanged in the feces. (L628)

用途と製造

Uses · 1 件

PBBs can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)

応用分野 · 1 件

使用2,2'',3,3'',4,4'',5,5''-Octabromobiphenyl is a polybrominated biphenyl compound that poses toxic dangers to animals, humans and the environment. 2,2'',3,3'',4,4'',5,5''-Octabromobiphenyl is also one of the components of Firemaster FF-1, a polybrominated biphenyl fire retardant.

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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
PubChem CID
119294
DTXSID
DTXSID10987252
UNII
C87IGK9D50
Nikkaji
J1.822.681B
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