基本情報
- CAS
16807-11-7- 標準SMILES
Brc1cccc2c1[nH]c1ccccc12- InChIKey
VCDOOGZTWDOHEB-UHFFFAOYSA-N- 分子式
- C12H8BrN
- 平均分子量
- 246.1 g/mol
名称と識別子
- 優先名称
- 1-Bromo-9H-carbazole
- IUPAC
- 1-bromo-9H-carbazole
- 現地名
- 1-ブロモカルバゾール
- 英語名
- 1-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
16807-11-7- PubChem CID
- 11230335
- ChEMBL
CHEMBL5085077- EC Number
- 810-961-5
- Nikkaji
- J1.715.549K
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
- 123 · 123-124℃ (acetic acid )
- 沸点
- 409.2 · 409.2±18.0 °C(Predicted)
- 比重(密度)
- 1.617 · 1.617±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 16.14 · 16.14±0.30(Predicted)
- 色
- White to Light yellow
- InChI
- InChI=1S/C12H8BrN/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7,14H
- InChIKey
- VCDOOGZTWDOHEB-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C2=C1C(Br)=CC=C2
化学的性質
化学的特性White to yellow powder or crystals.
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 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
- hs_code
- 2933998090
化学と産業
応用分野
使用1-Bromo-9H-carbazole is a useful research chemical, mainly used as a pharmaceutical intermediate and an intermediate in organic synthesis.
調製方法
製造方法A 1-Bromo-9H-carbazole is synthesized as follows:Under noble gas protection, by 3,6- bis- Tert-butyl carbazole is dissolved in 1,2- dichloroethanes, adds hydrobromic acid, controlling reaction temperature to be slowly added dropwise hydrogen peroxide, dropping is completely Overnight, reactant liquor is washed, and separates organic layer for natural temperature reaction, is dried, and adds methyl alcohol dispersion, obtains the tertiary fourth of bromo- 3, the 6- of 1- bis- Base carbazole;Then 1- bromo- 3,6- di-t-butyl carbazole and isopropanol solvent are added in reaction bulb, controlling reaction temperature slowly adds Enter alchlor reaction, add water after terminating terminating reaction, through extraction, organic layer sodium hydrate aqueous solution is washed, and is dried overnight, concentrate Obtain crude product, methylene chloride-methanol mixed solvent is recrystallized to give product 1-Bromo-9H-carbazole.Production method of 1-bromocarbazole
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補足説明
定義1-Bromo-9H-carbazole is a bromide-substitution of carbazole. The carbazole ring system is essentially planar (r.m.s. deviation of 0.024 for the non-H atoms). It is a photoelectric material intermediate and be used to synthesize OLED materials.
関連反応
化合物ノート
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