3,5-Dibromobenzonitrile

HCID 2797690CAS 97165-77-0

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Grundinformationen

Standard-SMILES: N#Cc1cc(Br)cc(Br)c1
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
Summenformel: C7H3Br2N
Durchschnittliche Molmasse: 260,91 g/mol
Monoisotopische Masse: 258,8632233

Namen und Bezeichner

Bevorzugter Name: 3,5-Dibromobenzonitrile
IUPAC: 3,5-dibromobenzonitrile
Englischer Name: 3,5-DIBROMOBENZONITRILE
Summenformel: C7H3Br2N
Molmasse: 260.91

Namen und Synonyme

3,5-dibromobenzonitrile97165-77-0DTXSID80383944RefChem:91442DTXCID50334968806-988-7Benzonitrile, 3,5-dibromo-MFCD001787703,5-dibromobenzenecarbonitrileMaybridge1_0077943,5-dibromo-benzonitrileSCHEMBL200313

Weitere Namen anzeigen

3,5-Dibromobenzonitrile 97%3,5-Dibromobenzonitrile,97%

SCHEMBL7881397HMS563K06SBB055510TD1139AKOS005259306CS-W021811FD64131PS-7363

Datenbank-Bezeichner

CAS: 97165-77-0
PubChem CID: 2797690
DTXSID: DTXSID80383944
EC Number: 806-988-7
Nikkaji: J3.002.927E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 98 °C · 98 °C
Siedepunkt: 261.2 · 261.2±20.0 °C(Predicted)
Dichte: 2.06 · 2.06±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
InChI: InChI=1S/C7H3Br2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC(Br)=C1
CAS Datenbank: 97165 · 97165-77-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Sicherheitsdaten

ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36-23-22-4
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Dibromobenzonitrile is a chemical compound that can be found at high concentrations in the brain of patients with neurodegenerative diseases. 3,5-Dibromobenzonitrile has been shown to bind to metabotropic glutamate receptor 5 (mGluR5) and activate it; it also binds to glutamate receptors. The uptake of 3,5-dibromobenzonitrile by the body is dependent on its molecular orbital type and the functional groups present. Brain tissue samples from patients with neurodegenerative diseases have shown an increase in the amount of 3,5-dibromobenzonitrile binding to mGluR5. This increased binding may be due to a change in the molecular orbitals or functional groups on mGluR5, as well as an increase in expression of this receptor in diseased brains.