4-Brom-3-nitrotoluol

4-Bromo-3-nitrotoluene

HCID 79224CAS 5326-34-1

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Grundinformationen

Standard-SMILES: Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UPBUTKQMDPHQAQ-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-3-nitrotoluene
IUPAC: 1-bromo-4-methyl-2-nitrobenzene
Lokaler Name: 4-Brom-3-nitrotoluol
Englischer Name: 4-Bromo-3-nitrotoluene
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

4-Bromo-3-nitrotoluene5326-34-11-Bromo-4-methyl-2-nitrobenzene2-Bromo-5-methylnitrobenzeneBenzene, 1-bromo-4-methyl-2-nitro-MG8CU54QETNSC-289EINECS 226-203-6TOLUENE, 4-BROMO-3-NITRO-DTXSID00201378NSC 289RefChem:98134

Weitere Namen anzeigen

BROMONITROTOLUENE-43-nitro-4-broMotoluol4-Bromo-3-nitrotoluene >4-Bromo-3-nitrotoluene,99%4-BROMO-3-NITROTOLUENE 99%4-BroMo-3-nitrotoluene, 98+%4-Methyl-2-nitrobromobenzene3 - nitro - 4 - broMine toluene

DTXCID00123869226-203-6InChI=1/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1HUPBUTKQMDPHQAQ-UHFFFAOYSA-NMFCD000241801-bromo-4-methyl-2-nitro-benzeneUNII-MG8CU54QETSCHEMBL810629

Datenbank-Bezeichner

CAS: 5326-34-1
PubChem CID: 79224
DTXSID: DTXSID00201378
UNII: MG8CU54QET
EC Number: 226-203-6
Nikkaji: J258.210D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-33 °C (lit.)
Siedepunkt: 151.5 · 151.5-152.5 °C/14 mmHg (lit.)
Dichte: 1.578 g/mL · 1.578 g/mL at 25 °C (lit.)
Brechungsindex: 1.593 · 1.5930 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorles to Yellow to Orange
Wichte: 1.578 · 1.578
BRN: 1945925 · 1945925
InChI: 1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: UPBUTKQMDPHQAQ-UHFFFAOYSA-N
SMILES: Cc1ccc(Br)c(c1)[N+]([O-])=O
CAS Datenbank: 5326 · 5326-34-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Bromo-3-nitrotoluene(5326-34-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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 (15.2%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29049090
risk_code: 36/37/38-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.