2-Methyl-5-nitro-1H-indole

HCID 280313CAS 7570-47-0

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Grundinformationen

Standard-SMILES: Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: IDJGRXQMAHESOD-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-5-nitro-1H-indole
IUPAC: 2-methyl-5-nitro-1H-indole
Englischer Name: 2-Methyl-5-nitroindole
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

2-Methyl-5-nitro-1H-indoleDTXSID40299658RefChem:475714DTXCID30250793624-684-07570-47-02-Methyl-5-nitroindole5-Nitro-2-methylindoleMFCD00090335Oprea1_525205SCHEMBL3173302-Methyl-5-nitroindole, 97%

Weitere Namen anzeigen

NSC 131898AKOS BBS-00002627LABOTEST-BB LT004412882-Methyl-5-nitroindole,95%2-Methyl-5-nitroindole 97%1H-Indole, 2-methyl-5-nitro-2-Methyl-5-nitro-1H-indole 95+%

AKOS000271327NSC-131898SY007449CS-0147708D94874SR-01000634487-170T1H-Indole,2-methyl-5-nitro-

Datenbank-Bezeichner

CAS: 7570-47-0
PubChem CID: 280313
DTXSID: DTXSID40299658
EC Number: 624-684-0
Nikkaji: J46.135K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 61,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 214

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-176 °C (lit.)
Siedepunkt: 307.77 °C · 307.77°C (rough estimate)
Dichte: 1.2662 · 1.2662 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.82 · 15.82±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to orange-brown
InChI: 1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
InChIKey: IDJGRXQMAHESOD-UHFFFAOYSA-N
SMILES: Cc1cc2cc(ccc2[nH]1)[N+]([O-])=O
CAS Datenbank: 7570 · 7570-47-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:βCyanoindolesMethanoindolesProtein kinase C theta (PKCθ) inhibitorsTubulin polymerization inhibitorsPeptide-mimetic protease-activated receptor-1 (PAR-1) antagonistsCytosolic phospholipase A2αCyclooxygenase (COX) inhibitorsSerotonin 5-HT6 Receptor LigandsHeterocyclic β-substituted alanine derivatives