基本情報
- CAS
1003-99-2- 標準SMILES
Nc1cc(F)ccc1Br- InChIKey
FWTXFEKVHSFTDQ-UHFFFAOYSA-N- 分子式
- C6H5BrFN
- 平均分子量
- 190.01 g/mol
- 単同位体質量
- 188.95893948
名称と識別子
- 優先名称
- 2-Bromo-5-fluoroaniline
- IUPAC
- 2-bromo-5-fluoroaniline
- 現地名
- 2-ブロモ-5-フルオロアニリン
- 英語名
- 2-Bromo-5-fluoroaniline
- 分子式
- C6H5BrFN
- 分子量
- 190.01
名称と別名
名称をさらに表示
データベース識別子
- CAS
1003-99-2- PubChem CID
- 2773317
- DTXSID
DTXSID50378367- EC Number
- 600-091-2
- Nikkaji
- J2.445.007D
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 26 Ų
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 99.1
物理化学的性質
- 融点
- 43 · 43-47 °C (lit.)
- 沸点
- 154 °C · 154 °C / 23mmHg
- 比重(密度)
- 1.694 · 1.694±0.06 g/cm3(Predicted)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 1.52 · 1.52±0.10(Predicted)
- 色
- White to Light yellow to Dark green
- InChI
- InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
- InChIKey
- FWTXFEKVHSFTDQ-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(F)=CC=C1Br
- CAS データベース
- 1003 · 1003-99-2(CAS DataBase Reference)
化学的性質
化学的特性Yellow to brown crystalline powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 29214200
- risk_code
- 36/37/38
- hazard_code
- Xi,T
- hazard_note
- Toxic
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- 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
説明2-bromo-5-fluoroaniline: a intermediate of antitumor drug.2-bromo-5-fluoroaniline is the intermediate of antitumor drug Phortress, phortress is the benzothiazoles CYP1A1 antitumor drugs targeting by Univ Nottingham UK invention, solution becomes lipophilic compound 5F2O3(10 in the sensitive cells but Phortress enters), the latter is as potential aromatic hydrocarbon receptor (AhR) agonist, induce CYP1A1 to express, CYP1A1 metabolism through expressing produces and has high electrophilic active substance again, finally causes DNA damage and apoptosis. The method that, at present, synthetic 2-bromo-5-fluoronitrobenzene prepares 2-bromo-5-fluoroaniline is divided into two large classes:The one: adopt a chemical reduction method, utilizing the chemical reducing agent reductase 2-bromo-5-fluoronitrobenzenes such as protochloride glass putty, iron powder, vat powder, hydrazine, and sodium borohydride (potassium), which is 2-bromo-5-fluoroaniline. The 2nd: adopt hydro-reduction. What we do more often both at home and abroad at present is chloride or the catalytic hydrogenation of fluorine-containing arylamine, and the brominated less report of arylamine hydrogenation mainly is easily by hydrogenolysis because of bromine.
使用2-Bromo-5-fluoroaniline may be used to synthesize:orthobromothiobenzanilide of 5-fluoronitrobenzothiazole2-bromo-5-fluorobenzo[14C]nitrile[3-14C]-5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole2-bromo-5-fluoro-phenyl)-(2-methoxy-6-pentadecyl-benzyl)amine
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
関連反応
化合物ノート
読み込み中…