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4-ブロモビフェニル
4-ブロモビフェニル · ビフェニル-4-イルブロミド · 4-ビフェニリルブロミド · p-ブロモビフェニル · (4-ビフェニリル)ブロミド · 4-ブロモ-1,1'-ビフェニル · 4'-ブロモ-1,1'-ビフェニル · 4-ブロモビフェニル 臭化物
識別子と物理属性
| CAS No. | 92-66-0 |
|---|---|
| 分子式 | C12H9Br |
| 平均分子量 | 233.1 g/mol |
| 単同位体質量 | 231.98876239 g/mol |
| SMILES | Brc1ccc(-c2ccccc2)cc1 |
| InChIKey | PKJBWOWQJHHAHG-UHFFFAOYSA-N |
| PubChem CID | 7101 |
| ChEMBL | CHEMBL1399688 |
| EC No. | 202-176-6 |
| DTXSID | DTXSID4024640 |
| 現地名 | 4-ブロモビフェニル |
化学・物理的性質
| XLogP | 4.7 |
|---|---|
| 極性表面積 | 0 |
| 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 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 141 |
| Polymers | Other Classes -> Halogenated Polyaromatics |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 密度 | 0.9327 (NTP, 1992) - Less dense than waterwill float |
| 溶解度 | Insoluble (NTP, 1992)ジオキサン：可溶1g/10mL、無色透明～ごく微黄色不溶性 |
| 引火点 | 290 °F (NTP, 1992)143 °C |
| 沸点 | 590 °F at 760 mmHg (NTP, 1992)310 °C(lit.) |
| 融点 | 196.2 °F (NTP, 1992)82-86 °C(lit.) |
| Physical Description | 4-bromobiphenyl appears as colorless crystals. Insoluble in water. (NTP, 1992)Colorless solid[CAMEO] White crystalline solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 136.7 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs] |
| 屈折率 | 1.6565 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 結晶フレーク |
| 色 | ほぼ白～わずかに黄色 |
| BRN | 1907453 |
| ヘンリー定数 | 6.0×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| 安定性 | 安定。酸化剤と相容れない。 |
| InChI | 1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H |
| InChIKey | PKJBWOWQJHHAHG-UHFFFAOYSA-N |
| SMILES | Brc1ccc(cc1)-c2ccccc2 |
| CAS データベース | 92-66-0(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,1'-Biphenyl, 4-bromo-(92-66-0) |
| EPAの化学物質情報 | 4-Bromobiphenyl (92-66-0) |
化学的特性
White powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.DangerH302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Regulation (EC) No 178/2002 (amended)S - indicates a substance that is identified in a final Significant New Use Rule.Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32327Restricted substance: 4-bromobiphenyl |
| 輸送ラベル（DOT） | Class 9 |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 有害性の概要 | An irritant that may cause serious eye injuryHarmful by ingestion[Sigma-Aldrich MSDS] See Polybrominated biphenyls. |
| 反応性グループ | Aryl Halides |
| Reactivity Profile | 4-BROMOBIPHENYL may be sensitive to light. This compound can react with oxidizing materials. (NTP, 1992) |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (92%) |
| 消火 | Fires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Minimum Risk Level | Acute Oral: 0.01 mg/kg/day (L134) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| 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. |
| 健康影響 | PBB 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) |
| 暴露経路 | Oral (L628)inhalation (L628)dermal (L628) |
| 毒性の概要 | 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 Symptoms | Symptoms of PBB exposure may include nausea, abdominal pain, loss of appetite, joint pain, fatigue, and weakness. (L629) |
| Carcinogen Classification | 2A, probably carcinogenic to humans. (L135) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DV1750100 |
| 輸送番号（UN） | UN 3152 9/PG 2 |
| 税関コード | 29036990 |
| 危険文句（R） | 36/37/38-50/53-41-37/38-22 |
| 化審法 | (4)-18 |
| 安衛法 | 57,57-2 |
| 消防法 | 危-4-1-II |
| 危険表示 | Xi,N,Xn |
| 安全措置（S） | 22-24/25-37/39-26-61-60-39 |
| 危険等級 | IRRITANTAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 包装等級 | Ⅲ |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
4-Bromobiphenyl is used as halogenated hydrocarbon and Intermediates of Liquid Crystals. It is also used in used in the synthesis of 4-biphenylthiolate.
一般的な説明
Colorless crystals. Insoluble in water.
製法・合成法
純化方法
Crystallise the biphenyl from abolute EtOH and dry it in vacuo.[Beilstein 5 IV 1819.]