3-Bromobenzonitrile (HCID 23381)

名称と識別子

優先名称: 3-Bromobenzonitrile
IUPAC: 3-bromobenzonitrile
現地名: 3-ブロモベンゾニトリル
英語名: 3-Bromobenzonitrile
分子式: C7H4BrN
分子量: 182.02

名称と別名

3-BROMOBENZONITRILEBenzonitrile, 3-bromo-Benzonitrile, m-bromo-EINECS 230-127-9DTXSID00219771mBromobenzonitrile1Bromo3cyanobenzeneBenzonitrile, mbromoBenzonitrile, 3bromoRefChem:93237Benzonitrile, 3bromo (9CI)Benzonitrile, 3-bromo-(9CI)

名称をさらに表示

3-ブロモベンゾニトリル1-ブロモ-3-シアノベンゼン3-シアノ-1-ブロモベンゼン1-シアノ-3-ブロモベンゼン3ブロモベンゾニトリル3‐ブロモベンゾニトリルM-ブロモベンゾニトリル3-ブロモベンゾニトリル, 99%MBBNAKOS B004047Room bromoxynil3-Brombenzonitril3-BROMO-6-PICOLINEBroMoxynil between3-Cyanobromobenzenem-bromo-benzonitril

DTXCID50142262230-127-9InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4STXAVEHFKAXGOX-UHFFFAOYSA-NUN34396952-59-6m-Bromobenzonitrile1-Bromo-3-cyanobenzene

データベース識別子

CAS: 6952-59-6
PubChem CID: 23381
DTXSID: DTXSID00219771
ChEMBL: CHEMBL5268822
UNII: 9M38AQC7J8
EC Number: 230-127-9
Nikkaji: J126.351J

物性

構造計算による物性

XLogP: 1.8
極性表面積: 23.8 Å²
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: 9
形式電荷: 0
複雑度: 135

実験および物理化学的性質

Vapor Pressure0.02 [mmHg]

Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]

物理化学的性質

融点: 38 · 38-40 °C(lit.)
沸点: 225 °C · 225 °C(lit.)
比重(密度): 1.562 · 1.562
屈折率: 1.5999 · 1.5999 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.2 g/リットル · 0.2g/リットル
外見: 結晶塊、結晶または結晶粉末
色: 白色から淡い黄色またはベージュ
水溶解度: 水に可溶 (0.2 g/L)
BRN: 1858942 · 1858942
InChI: InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey: STXAVEHFKAXGOX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(Br)=C1
CAS データベース: 6952 · 6952-59-6(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Bromobenzoic acid nitrile(6952-59-6)

化学的性質

化学的特性white to light yellow or beige crystalline mass,

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 400 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (93.9%)；Acute Tox. 4 (93.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (93.9%)；STOT SE 3 (98%)；Aquatic Chronic 3 (10.2%)

法規制情報

Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
rtecs: DI2459500
ridadr: 3276
hs_code: 29269095
risk_code: 20/21/22-36/37/38-52/53-36-21/22
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-36-36/37/39-61
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用3-Bromobenzonitrile is involved in the Suzuki reaction under solvent-free conditions.

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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

3-ブロモベンゾニトリル

基本情報