基本情報
- CAS
14548-39-1- 標準SMILES
O=C1CCc2ccc(Br)cc21- InChIKey
SEQHEDQNODAFIU-UHFFFAOYSA-N- 分子式
- C9H7BrO
- 平均分子量
- 211.05 g/mol
- 単同位体質量
- 209.96802694
名称と識別子
- 優先名称
- 1-Indanone, 6-bromo-
- IUPAC
- 6-bromo-2,3-dihydroinden-1-one
- 現地名
- 6-ブロモ-1-インダノン 臭化物
- 英語名
- 6-Bromoindanone
- 分子式
- C9H7BrO
- 分子量
- 211.06
名称と別名
名称をさらに表示
データベース識別子
- CAS
14548-39-1- PubChem CID
- 139778
- DTXSID
DTXSID50163053- EC Number
- 688-934-0
- Nikkaji
- J618.939C
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 178
実験および物理化学的性質
物理化学的性質
- 融点
- 111 · 111-115 °C(lit.)
- 沸点
- 291.6 · 291.6±29.0 °C(Predicted)
- 比重(密度)
- 1.608 · 1.608±0.06 g/cm3(Predicted)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 外見
- 結晶性粉末または針
- 色
- 白から黄色
- InChI
- InChI=1S/C9H7BrO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
- InChIKey
- SEQHEDQNODAFIU-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC(Br)=C2)CC1
- CAS データベース
- 14548 · 14548-39-1(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Indanone, 6-bromo-,(14548-39-1)
化学的性質
化学的特性6-Bromoindanone, also known as 6-bromo-1-indanone, is a white to yellow crystalline powder or needle-like solid with a specific chemical structure comprising an indanone ring system substituted with a bromine atom. Its maximum absorption wavelength (λmax) in ethanol is 302 nm.
安全と法規制
GHS分類
GHS Classification
Danger
H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 8 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
- hs_code
- 29147000
- safety_code
- 24/25
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
応用分野
使用6-Bromo-1-indanone is used as an organic chemical synthesis intermediate.
調製方法
製造方法Synthesis of 6-Bromoindanone: Trifluoromethanesulfonic acid (0.35 mL, 4 mmol) was added to a solution of the amide substrate 3-(4-Bromophenyl)-N-(4-nitrophenyl)propanamide (6) (1 mmol) in anhydrous CHCl₃ or CH₂Cl₂ (2 mL). The mixture was stirred for 4 h and then poured into ice. The product was extracted with CHCl₃, and the organic layer was washed with H₂O and brine, then dried over anhydrous sodium sulfate. The crude product was isolated and purified by column chromatography (hexane:ethyl acetate).Recovery of nitro-substituted aniline: The aqueous layer was made basic by the addition of 10 M NaOH, and the solution was extracted with CHCl₃. The organic layer was washed with H₂O and brine (2×), then dried over anhydrous sodium sulfate to yield 6-bromoindanone in 88% yield[1].
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…