基本情報
- CAS
70978-54-0- 標準SMILES
CC(=O)c1cc(Br)cc([N+](=O)[O-])c1O- InChIKey
CLNIBJASCGZXHH-UHFFFAOYSA-N- 分子式
- C8H6BrNO4
- 平均分子量
- 260.04 g/mol
- 単同位体質量
- 258.94802
名称と識別子
- 優先名称
- 5'-Bromo-2'-hydroxy-3'-nitroacetophenone
- IUPAC
- 1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone
- 現地名
- 5'-ブロモ-2'-ヒドロキシ-3'-ニトロアセトフェノン 臭化物
- 英語名
- 5'-Bromo-2'-hydroxy-3'-nitroacetophenone
- 分子式
- C8H6BrNO4
- 分子量
- 260.04
名称と別名
5'-Bromo-2'-hydroxy-3'-nitroacetophenoneRefChem:527461628-114-170978-54-01-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone3-Bromo-6-hydroxy-5-nitroacetophenone1-(5-bromo-2-hydroxy-3-nitrophenyl)ethan-1-oneMFCD016311345-bromo-2-hydroxy-3-nitroacetophenoneAN-829/40882313AKOS0001123521-acetyl-5-bromo-2-hydroxy-3-nitrobenzene
名称をさらに表示
5'-ブロモ-2'-ヒドロキシ-3'-ニトロアセトフェノン 臭化物5'-ブロモ-2'-ヒドロキシ-3'-ニトロアセトフェノン1-(5-ブロモ-2-ヒドロキシ-3-ニトロフェニル)エタノン3-BROMO-6-HYDROXY-5-NITRO ACETOPHENONE5'-Bromo-2'-hydroxy-3'-nitroacetophenone >Ethanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)-5′-Bromo-2′-hydroxy-3′-nitroacetophenone, CAS 70978-54-0JRH-01018, 1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone, 97%
1-{5-bromo-2-hydroxy-3-nitrophenyl}ethanoneEthanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)-SCHEMBL324659DTXSID70351031SBB102250AKOS015913472DS-3070SY076982
データベース識別子
- CAS
70978-54-0- PubChem CID
- 689071
- DTXSID
DTXSID70351031- EC Number
- 628-114-1
- Nikkaji
- J1.628.098D
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 83.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 252
物理化学的性質
- 融点
- 129 · 129-132 °C(lit.)
- 沸点
- 272.9 ℃ · 272.9℃
- 比重(密度)
- 1.763 · 1.763
- 闪点
- 118.9 ℃ · 118.9℃
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 6.47 · 6.47±0.38(Predicted)
- 色
- Light yellow to Yellow to Orange
- InChI
- 1S/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
- InChIKey
- CLNIBJASCGZXHH-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cc(Br)cc(c1O)[N+]([O-])=O
- CAS データベース
- 70978 · 70978-54-0(CAS DataBase Reference)
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。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
安全データ
- wgk
- 3
- hs_code
- 29145090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用5'-Bromo-2'-hydroxy-3'-nitroacetophenone is used as a chemical reagent in the synthesis of amides and benzoxazoles directly using a sulfate catalyst and microwaves. 1-(5-Bromo-2-hydroxy-3-nitrophen yl)ethanone is used in studies involving HIV-1 integrase inhibitors.
調製方法
製造方法Preparation by nitration of 5-bromo-2-hydroxyacetophenone in refluxing carbon tetrachloride (88%).
上流・下流製品情報
上流原料
下流製品
サプライヤー49 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
関連反応
11 件
化合物ノート
読み込み中…