2,3-ジヒドロ-5-ニトロ-1H-インドール

5-Nitroindoline

HCID 36219CAS 32692-19-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc2c(c1)CCN2
InChIKey: WJQWYAJTPPYORB-UHFFFAOYSA-N
分子式: C8H8N2O2
平均分子量: 164.16 g/mol
単同位体質量: 164.0585775

名称と識別子

優先名称: 5-Nitroindoline
IUPAC: 5-nitro-2,3-dihydro-1H-indole
現地名: 2,3-ジヒドロ-5-ニトロ-1H-インドール
英語名: 5-Nitroindoline
分子式: C8H8N2O2
分子量: 164.16

名称と別名

5-Nitroindoline32692-19-65-nitro-2,3-dihydro-1H-indoleINDOLINE, 5-NITRO-2,3-dihydro-5-nitroindoleMFF83KNW93NSC-614455-Nitro-2,3-dihydroindoleDTXSID001863585-20-06-00253 (Beilstein Handbook Reference)RefChem:103269DTXCID10108849

名称をさらに表示

5-ニトロ-2,3-ジヒドロ-1H-インドール2,3-ジヒドロ-5-ニトロ-1H-インドール5-ニトロインドリン2,3-ジヒドロ-5-ニトロ-(1H)-インド-ル5-ニトロインドリン, 97%AKOS BC-08935-nitro-indolin5-nitro-1H-indoline2,3-dihydro-5-nitro-1h-indolIndolin-5-amine hydrochlorideindolin-5-amine(SALTDATA: 2HCl)

251-158-4InChI=1/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4HWJQWYAJTPPYORB-UHFFFAOYSA-N1H-Indole, 2,3-dihydro-5-nitro-2,3-dihydro-5-nitro-(1h)-indoleMFCD00005709MLS002693330EINECS 251-158-4

データベース識別子

CAS: 32692-19-6
PubChem CID: 36219
DTXSID: DTXSID00186358
ChEMBL: CHEMBL165264
UNII: MFF83KNW93
EC Number: 251-158-4
Nikkaji: J236.474C

物性

構造計算による物性

XLogP: 2.1
極性表面積: 57.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 92 · 92-94 °C(lit.)
沸点: 324.4 · 324.4±31.0 °C(Predicted)
比重(密度): 1.298 · 1.298±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder
酸解離定数(Pka): 0.86 · 0.86±0.20(Predicted)
色: Brown
InChI: 1S/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4H2
InChIKey: WJQWYAJTPPYORB-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NCCc2c1
CAS データベース: 32692 · 32692-19-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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 47 reports by companies from 7 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.