6-Nitroindoline (HCID 29757)

Namen und Bezeichner

Bevorzugter Name: 6-Nitroindoline
IUPAC: 6-nitro-2,3-dihydro-1H-indole
Lokaler Name: 6-Nitroindolin
Englischer Name: 6-Nitroindoline
Summenformel: C8H8N2O2
Molmasse: 164.16

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 57,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-69 °C (lit.)
Siedepunkt: 291.62 °C · 291.62°C (rough estimate)
Dichte: 1.2739 · 1.2739 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Crystalline Powder or Crystals
pka: 3.39 · 3.39±0.20(Predicted)
Farbe: Orange or red
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 Datenbank: 19727 · 19727-83-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
RTECS-Nr.: NM1950000
risk_code: 36/37/38
Toxizität: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00607,
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;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