データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
13618-91-2- 標準SMILES
c1cc2c([nH]1)CCCC2- InChIKey
KQBVVLOYXDVATK-UHFFFAOYSA-N- 分子式
- C8H11N
- 平均分子量
- 121.18 g/mol
- 単同位体質量
- 121.08914936
名称と識別子
- 優先名称
- 4,5,6,7-Tetrahydroindole
- IUPAC
- 4,5,6,7-tetrahydro-1H-indole
- 現地名
- 4,5,6,7-テトラヒドロ-1H-インドール
- 英語名
- 4,5,6,7-TETRAHYDROINDOLE
- 分子式
- C8H11N
- 分子量
- 121.18
名称と別名
4,5,6,7-TetrahydroindoleRefChem:507580624-521-34,5,6,7-Tetrahydro-1H-indole13618-91-21H-Indole, 4,5,6,7-tetrahydro-MFCD00012134NSC122455NSC-122455AS-50369P10023Q27461810
名称をさらに表示
4,5,6,7-テトラヒドロ-1H-インドール4,5,6,7-テトラヒドロインドールCyclohex[b]pyrrole4,5,6,7-Tetrahydroindole 98%4,5,6,7-TETRAHYDROINDOLE 98+%
2,3-TetramethylenepyrroleNSC 122455Benzaldehyde,4-amino-3-methoxy-(9Cl)FT-0600350SCHEMBL13511SCHEMBL19911SCHEMBL493822SCHEMBL493823
データベース識別子
- CAS
13618-91-2- PubChem CID
- 97429
- DTXSID
DTXSID80159727- EC Number
- 624-521-3、919-829-2
- Nikkaji
- J407.033J
物性
構造計算による物性補完中
- XLogP
- 1.9
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 101
物理化学的性質
- 融点
- 53 · 53-57 °C(lit.)
- 沸点
- 64 °C · 64 °C(Press: 0.1 Torr)
- 比重(密度)
- 1.057 · 1.057±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 外見
- solid
- 酸解離定数(Pka)
- 18.03 · 18.03±0.20(Predicted)
- BRN
- 108853 · 108853
- InChI
- InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2
- InChIKey
- KQBVVLOYXDVATK-UHFFFAOYSA-N
- SMILES
- N1C2=C(CCCC2)C=C1
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 (100%): 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 40 reports by companies from 3 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 (100%)
安全データ
- F
- 1-10
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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4,5,6,7-Tetrahydroindole was used as reactant in:synthesis of ethyl 3-(4,5,6,7-tetrahydroindol-2-yl)-2-propynoatepreparation of BODIPY dyesN-alkylation with chloromethyloxiranepreparation of hydroindolepropynoate by chemo- and regioselective solvent-free ethynylationpalladium- and copper-free cross-coupling of halopropynoatespreparation of carbonylalkenyl indoles via coupling with dicarbonyl compounds1:2 annelation of 4,5,6,7-tetrahydroindole with 1-benzoyl-2-phenylacetylene
一般的な説明4,5,6,7-Tetrahydroindoles, due to their easy aromatization, are good intermediates to synthesize indoles. 4,5,6,7-Tetrahydroindole on condensation with cyanoacetate leads to 1-ethylthio-2-cyano-4,5,6,7-tetrahydrocyclohexa-[c]-3H-pyrrolizin-3-one.
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関連反応
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化合物ノート
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