2-アミノ-6-ブロモベンゾニトリル

2-Amino-6-bromobenzonitrile

HCID 9813038

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 77326-62-6
標準SMILES: N#Cc1c(N)cccc1Br
InChIKey: ZKZYTSGUONPOPF-UHFFFAOYSA-N
分子式: C7H5BrN2
平均分子量: 197.03 g/mol
単同位体質量: 195.96361

名称と識別子

優先名称: 2-Amino-6-bromobenzonitrile
IUPAC: 2-amino-6-bromobenzonitrile
現地名: 2-アミノ-6-ブロモベンゾニトリル
英語名: 2-amino-6-bromobenzonitrile
分子式: C7H5BrN2
分子量: 197.03

名称と別名

2-amino-6-bromobenzonitrile77326-62-6DTXSID30431045RefChem:255794DTXCID10381877822-956-5Benzonitrile, 2-amino-6-bromo-MFCD098347692-amino-6-bromo-benzonitrileSCHEMBL619229CL8148AKOS005259163

名称をさらに表示

2-アミノ-6-ブロモベンゾニトリル3-Bromo-2-cyanoanilineBromo-6-amino-benzonitrile2-Amino-6-bromobenzonitrile,95%2-Amino-6-bromobenzonitrile 97%

CS-W010573PS-3957SY004370EN300-1035072-Bromo-6-aminobenzonitrileAM61672FT-0684420A26616

データベース識別子

CAS: 77326-62-6
PubChem CID: 9813038
DTXSID: DTXSID30431045
EC Number: 822-956-5

物性

構造計算による物性

XLogP: 2.2
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 152 · 152-154℃
沸点: 343.3 · 343.3±32.0 °C(Predicted)
比重(密度): 1.68 · 1.68
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 0.74 · 0.74±0.10(Predicted)
外見: 粉
色: オフホワイト
CAS データベース: 77326 · 77326-62-6

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 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

Hazard Classes and CategoriesAcute Tox. 3 (50%)；Acute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (25%)；STOT SE 3 (25%)

安全データ

ridadr: UN2811
hs_code: 2926907090
hazard_class: 6.1

化学と産業

応用分野 · 1 件

使用2-amino-6-bromobenzonitrile is a versatile building block that can be used to create a range of compounds, such as 4'-methoxy-3-(phenylethynyl)-[1,1'-biphenyl]-2-carbonitrile, etc. Substituted phenylboronic acid (6 mmol), 2-amino-6-bromobenzonitrile (5 mmol), PdCl2(PPh3)2 (35.0 mg, 0.05 mmol) and Cs2CO3 (4.89 g, 15.0 mmol) were added in CH3CN (20 mL) and H2O (1.6 mL). The reaction mixture was stirred at 80 she℃ under an argon atmosphere for 12 h. After the reaction, the mixture was cooled to room temperature and extracted with EtOAc (40 × 3 mL). The combined organic phase was washed with brine (40 mL), and dried over anhydrous MgSO4. The solvent was removed under vacuum to give the crude product C without further purification.