2-Brom-5-nitroanilin

2-Bromo-5-nitroaniline

HCID 82607CAS 10403-47-1

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Grundinformationen

Standard-SMILES: Nc1cc([N+](=O)[O-])ccc1Br
InChIKey: BAAUCXCLMDAZEL-UHFFFAOYSA-N
Summenformel: C6H5BrN2O2
Durchschnittliche Molmasse: 217,02 g/mol
Monoisotopische Masse: 215,9534395

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-nitroaniline
IUPAC: 2-bromo-5-nitroaniline
Lokaler Name: 2-Brom-5-nitroanilin
Englischer Name: 2-Bromo-5-nitroaniline
Summenformel: C6H5BrN2O2
Molmasse: 217.02

Namen und Synonyme

2-Bromo-5-nitroaniline10403-47-1DTXSID50146225EINECS 233-874-9RefChem:466910DTXCID7068716233-874-9Benzenamine, 2-bromo-5-nitro-MFCD000515782-bromo-5-nitrobenzenamine2-bromo-5-nitro-aniline2-Bromo-5-nitro-phenylamine

Weitere Namen anzeigen

AKOS BBS-000019872-Bromo-5-nitroaniL2-Bromo-5-nitroaniline,98%2-Bromo-5-nitroaniline >2-Bromo-5-nitroaniline 98%3-Amino-4-bromonitrobenzene2-Bromo-5-nitroaniline, GC 98%2-Bromo-5-nitroaniline ISO 9001：2015 REACH

2-bromo-5-nitrophenylamineSCHEMBL398996CS-W002243AE-641/001350242-bromo 5-nitroaniline4-nitro-2-aminobromobenzeneaniline, 2-bromo-5-nitro-CHEMBL106285

Datenbank-Bezeichner

CAS: 10403-47-1
PubChem CID: 82607
DTXSID: DTXSID50146225
ChEMBL: CHEMBL106285
EC Number: 233-874-9
Nikkaji: J236.811K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 71,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Schmelzpunkt: 139 · 139-141 °C (lit.)
Siedepunkt: 334.5 · 334.5±22.0 °C(Predicted)
Dichte: 1.7917 · 1.7917 (rough estimate)
Brechungsindex: 1.515 · 1.5150 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 0.49 · 0.49±0.10(Predicted)
Aggregatzustand: Fine Crystalline Needles or Crystalline Powder
Farbe: Dark yellow to khaki
Wasserlöslichkeit: slightly soluble
BRN: 2803492 · 2803492
InChI: 1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChIKey: BAAUCXCLMDAZEL-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)[N+]([O-])=O
CAS Datenbank: 10403 · 10403-47-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Bromo-5-nitroaniline(10403-47-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (15.2%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29214200
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-5-nitroaniline reacts with phosgene iminium chloride to give a dimethylcarbamimidic chloride intermediate, which is then treated with primary amines to form guanidinyl derivatives and ultimately 5-nitrobenzimidazole derivatives[1]. 2-Bromo-5-nitroaniline can be acetylated and then thionated to give the corresponding thioamide, or heated with an amide and POCl3 in toluene to afford amidine derivatives[2].