7-Nitroindole

HCID 23396CAS 6960-42-5

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cccc2cc[nH]c12
InChIKey: LZJGQIVWUKFTRD-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Namen und Bezeichner

Bevorzugter Name: 7-Nitroindole
IUPAC: 7-nitro-1H-indole
Englischer Name: 7-Nitroindole
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

7-Nitroindole6960-42-5INDOLE, 7-NITRO-NSC 69874BRN 0130874DTXSID202198795-20-07-00044 (Beilstein Handbook Reference)RefChem:106419DTXCID20142370677-504-8LZJGQIVWUKFTRD-UHFFFAOYSA-N7-Nitro-1H-indole

Weitere Namen anzeigen

7-N7-nitro-indol7-Nitroindole>7-Nitroindole,97%7-Nitroindole,99%1H-Indole,7-nitro-7-Nitroindole ,98%

1H-Indole, 7-nitro-MFCD000056837-Nitroindole, 97%NSC69874NSC-69874AKOS005207160AB00500AC-3141

Datenbank-Bezeichner

CAS: 6960-42-5
PubChem CID: 23396
DTXSID: DTXSID20219879
ChEMBL: CHEMBL164632
EC Number: 677-504-8
Nikkaji: J2.251I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 61,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP2.63

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-98 °C (lit.)
Siedepunkt: 288.82 °C · 288.82°C (rough estimate)
Dichte: 1.3264 · 1.3264 (rough estimate)
Brechungsindex: 1.577 · 1.5770 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 13.96 · 13.96±0.30(Predicted)
Farbe: Light yellow to Yellow to Orange
Wasserlöslichkeit: slightly soluble
BRN: 130874 · 130874
InChI: InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
InChIKey: LZJGQIVWUKFTRD-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2[N+]([O-])=O)C=C1
CAS Datenbank: 6960 · 6960-42-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
RTECS-Nr.: NM1169000
risk_code: 68
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37-45
hazard_class: IRRITANT-HARMFUL
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden7-Nitroindole is a reagent used in chemical synthesis. It has been used in the synthesis of protein kinase and inosine monophosphate inhibitors, beta3 agonists and CCK-1 receptor modulators. 7-Nitroindole has also been used as a photochemical precursor of the 2'-deoxyribonolactone analog.