6-Nitroindoline (HCID 29757)

名称と識別子

優先名称: 6-Nitroindoline
IUPAC: 6-nitro-2,3-dihydro-1H-indole
現地名: 6-ニトロインドリン
英語名: 6-Nitroindoline
分子式: C8H8N2O2
分子量: 164.16

名称と別名

6-Nitroindoline19727-83-4INDOLINE, 6-NITRO-CCRIS 3302EINECS 243-257-6NSC 80658BRN 0156434DTXSID901733934-20-00-02904 (Beilstein Handbook Reference)RefChem:105095DTXCID5095884243-257-6

名称をさらに表示

6-ニトロインドリン6-ニトロ-2,3-ジヒドロインドール6‐ニトロインドリン2,3-ジヒドロ-6-ニトロ-1H-インドール6-ニトロ-2,3-ジヒドロ-1H-インドール6-Nitroindzole6-nitro-indolin6-NITROINDOLINE, 98+%6-Nitroindoline, 98% 5GR6-NITRO-2,3-DIHYDROINDOLE2,3-DIHYDRO-6-NITROINDOLE

InChI=1/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4HLTNYDSMDSLOMSM-UHFFFAOYSA-N6-nitro-2,3-dihydro-1H-indole1H-Indole, 2,3-dihydro-6-nitro-2,3-dihydro-6-nitro-(1h)-indoleMFCD000057106-nitro-indoline2,3-dihydro-6-nitro-1h-indole

データベース識別子

CAS: 19727-83-4
PubChem CID: 29757
DTXSID: DTXSID90173393
ChEMBL: CHEMBL167986
EC Number: 243-257-6
Nikkaji: J41.078K

物性

構造計算による物性

XLogP: 1.9
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: 67 · 67-69 °C (lit.)
沸点: 291.62 °C · 291.62°C (rough estimate)
比重(密度): 1.2739 · 1.2739 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 結晶性粉末または結晶
酸解離定数(Pka): 3.39 · 3.39±0.20(Predicted)
色: オレンジまたは赤
BRN: 156434 · 156434
InChI: 1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
InChIKey: LTNYDSMDSLOMSM-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2CCNc2c1
CAS データベース: 19727 · 19727-83-4(CAS DataBase Reference)

化学的性質

化学的特性orange crystalline powder or red crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 6 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 CategoriesAcute Tox. 4 (13%)；Acute Tox. 4 (13%)；Skin Irrit. 2 (91.3%)；Eye Irrit. 2 (91.3%)；Acute Tox. 4 (13%)；STOT SE 3 (89.1%)

安全データ

wgk: 3
rtecs: NM1950000
毒性: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00607,
hs_code: 29339900
risk_code: 36/37/38
安衛法: 変異原性物質
hazard_code: Xi
hazard_note: Irritant
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 · 1 件

使用• ;Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1• ;Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2• ;Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3• ;Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4• ;Reactant for preparation of antiarrhythmic benzopyrans5• ;Reactant for preparation of 5-HT2C/2B receptor antagonists6