基本情報
- CAS
1592-95-6- 標準SMILES
Brc1ccc2[nH]c3ccccc3c2c1- InChIKey
LTBWKAYPXIIVPC-UHFFFAOYSA-N- 分子式
- C12H8BrN
- 平均分子量
- 246.1 g/mol
- 単同位体質量
- 244.98401136
名称と識別子
- 優先名称
- 3-Bromocarbazole
- IUPAC
- 3-bromo-9H-carbazole
- 現地名
- 3-ブロモカルバゾール
- 英語名
- 3-Bromo-9H-carbazole
- 分子式
- C12H8BrN
- 分子量
- 246.1
名称と別名
名称をさらに表示
データベース識別子
- CAS
1592-95-6- PubChem CID
- 252446
- DTXSID
DTXSID00936072- ChEMBL
CHEMBL5088566- EC Number
- 679-545-7
- Nikkaji
- J848.336A
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 15.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 218
物理化学的性質
- 融点
- 195 °C · 195 °C
- 沸点
- 160 ℃/6mm · 160℃/6mm
- 比重(密度)
- 1.617 · 1.617±0.06 g/cm3(Predicted)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 16.43 · 16.43±0.30(Predicted)
- 外見
- 個体
- 色
- 白い
- 水溶解度
- 水にわずかに溶ける。
- InChI
- InChI=1S/C12H8BrN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H
- InChIKey
- LTBWKAYPXIIVPC-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C2=C1C=CC(Br)=C2
- EPAの化学物質情報
- 3 · 3-Bromocarbazole (1592-95-6)
化学的性質
化学的特性White to light yellow solid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 8 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
- hs_code
- 29339900
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-37/39-24/25
- Hazard Classifications
- Acute Tox. 4 OralEye 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3-Bromocarbazole is used as a intermediate for organic light-emitting diode(OLED) and pharmaceutical.
調製方法
製造方法3-Bromocarbazole synthesis: A solution of N-bromosuccinimide (1.1g, 5.98mmol) in dimethylformamide was added dropwise to a solution of carbazole (1, 1g, 5.96mmol) in dimethylformamide (15mL) at 0°C. The reaction mixture was then stirred at room temperature for 24h. The reaction was poured into distilled water to give a cream coloured precipitate. The precipitate was filtered off under vacuum and washed with distilled water (3 × 20mL). The precipitate was dissolved in ethyl acetate, dried with sodium sulfate and filtered. Upon concentration under reduced pressure the crude product was obtained as a brown solid. After crystallisation of the crude product with chloroform, the pure 3-Bromo-9H-carbazole(692 mg, 47%) was obtained as white crystals. Rf (ethyl acetate/hexane, 1:6 v/v): 0.43; melting point: 200–201°C.
上流・下流製品情報
上流原料
下流製品
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