2-Amino-5-bromobenzonitrile

HCID 429740CAS 39263-32-6

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Grundinformationen

Standard-SMILES: N#Cc1cc(Br)ccc1N
InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N
Summenformel: C7H5BrN2
Durchschnittliche Molmasse: 197,03 g/mol
Monoisotopische Masse: 195,96361026

Namen und Bezeichner

Bevorzugter Name: 2-Amino-5-bromobenzonitrile
IUPAC: 2-amino-5-bromobenzonitrile
Englischer Name: 2-Amino-5-bromobenzonitrile
Summenformel: C7H5BrN2
Molmasse: 197.03

Namen und Synonyme

2-Amino-5-bromobenzonitrile39263-32-6DTXSID80192513EINECS 254-387-8RefChem:85252DTXCID20115004254-387-85-Bromoanthranilonitrile4-Bromo-2-cyanoaniline2-Amino-5-bromo-benzonitrileMFCD001589462-amino-5-bromobenzenecarbonitrile

Weitere Namen anzeigen

2-amino-5-bromobenzoltrile2-Amino-5-bromobenzonitrile >2-AMINO-5-BROMOBENZONITRILE 97%2-Amino-5-bromobenzonitrile,97%2-Amino-5-bromobenzonitrile ,99%

5-bromo-anthranilonitrileJS-191C2-Amino-5-bromobenzonitrile, 96%MB00791PD1313002-amino-5-brombenzonitrileEN300-108664Benzonitrile, 2-amino-5-bromo-

Datenbank-Bezeichner

CAS: 39263-32-6
PubChem CID: 429740
DTXSID: DTXSID80192513
EC Number: 254-387-8
Nikkaji: J261.358A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-100 °C(lit.)
Siedepunkt: 288.4 · 288.4±25.0 °C(Predicted)
Dichte: 1.648 · 1.6480 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in methanol.
pka: 1.11 · 1.11±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to pale brown
InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC=C1N
CAS Datenbank: 39263 · 39263-32-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 02-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18646

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-43-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37-36/37/39-26-22
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2-Amino-5-bromo-benzonitrile is a heterocyclic building block. It has been used in the synthesis of copper-ligand coordination complexes and 4-amino-3-benzimidazol-2-ylhydroquinolin-2-one-based multi-targeted receptor tyrosine kinase (RTK) inhibitors with anticancer activity.

Verwenden2-Amino-5-bromobenzonitrile can react with Oxalic acid dimethyl ester to get 5-Bromo-N-methylanthranilonitrile.