CAS 97165-77-0 3,5-Dibromobenzonitrile (HCID 2797690)

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Basic information

CAS: 97165-77-0
Standard SMILES: N#Cc1cc(Br)cc(Br)c1
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
Molecular formula: C7H3Br2N
Average molar mass: 260.91 g/mol
Monoisotopic mass: 258.8632233

Names & identifiers

Preferred name: 3,5-Dibromobenzonitrile
IUPAC: 3,5-dibromobenzonitrile
English name: 3,5-DIBROMOBENZONITRILE
Molecular formula: C7H3Br2N
Molecular weight: 260.91

Names & synonyms

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

Show more names

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

SCHEMBL7881397HMS563K06SBB055510TD1139AKOS005259306CS-W021811FD64131PS-7363

Database identifiers

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

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 98 °C · 98 °C
Boiling point: 261.2 · 261.2±20.0 °C(Predicted)
Density: 2.06 · 2.06±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to crystal
color: 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 DataBase Reference: 97165 · 97165-77-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P271-P280

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Safety data

ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36-23-22-4
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P260-P271-P280

Chemistry & industry

Applications · 1 item

Uses3,5-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.