4-Bromo-2-methyl-6-nitroaniline

HCID 522679

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Grundinformationen

CAS: 77811-44-0
Standard-SMILES: Cc1cc(Br)cc([N+](=O)[O-])c1N
InChIKey: ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
Summenformel: C7H7BrN2O2
Durchschnittliche Molmasse: 231,05 g/mol
Monoisotopische Masse: 229,96908956

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2-methyl-6-nitroaniline
IUPAC: 4-bromo-2-methyl-6-nitroaniline
Englischer Name: 4-Bromo-2-methyl-6-nitroaniline
Summenformel: C7H7BrN2O2
Molmasse: 231.05

Namen und Synonyme

4-Bromo-2-methyl-6-nitroaniline77811-44-04-bromo-2-methyl-6-nitrobenzenamineDTXSID50335036RefChem:519764DTXCID00286125616-508-62-Amino-5-bromo-3-nitrotoluene4-Bromo-2-methyl-6-nitro-phenylamineMFCD00052919Benzenamine, 4-bromo-2-methyl-6-nitro-4-bromo-2-methyl-6-nitro-aniline

Weitere Namen anzeigen

4-broMo-2-Methyl-6-nitroanilin2-Nitro-4-bromo-6-methylaniline4-Bromo-2-methyl-6-nitroaniline >4-Bromo-2-methyl-6-nitrobenzenamine4-Bromo-2-methyl-6-nitroaniline ISO 9001：2015 REACH

4-bromo-6-nitro-o-toluidine4-bromo-2-methyl-6-nitrophenylamineSCHEMBL153660CS-M1979GEO-00501AKOS005071333AC-3719BP-10231

Datenbank-Bezeichner

CAS: 77811-44-0
PubChem CID: 522679
DTXSID: DTXSID50335036
EC Number: 616-508-6
Nikkaji: J307.949J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 71,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-147 °C
Siedepunkt: 326.8 · 326.8±37.0 °C(Predicted)
Dichte: 1.7207 · 1.7207 (rough estimate)
Brechungsindex: 1.515 · 1.5150 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: -1.23 · -1.23±0.25(Predicted)
Farbe: Light yellow to Brown
Wasserlöslichkeit: Slightly soluble in water and soluble in hot methanol.
BRN: 3530524 · 3530524
InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey: ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
SMILES: C1(N)=C([N+]([O-])=O)C=C(Br)C=C1C
CAS Datenbank: 77811 · 77811-44-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (17%): Harmful if swallowed [Warning Acute toxicity, oral]

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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (17%)

Sicherheitsdaten

wgk: 3
hs_code: 29214200
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Harmful
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenIt is used in the design and synthesis of CK2 inhibitors and in the docking studies of novel telmisartan-glitazone hybrid analogs for the treatment of metabolic syndrome.