3,5-ジブロモベンゾニトリル

3,5-Dibromobenzonitrile

HCID 2797690

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 97165-77-0
標準SMILES: N#Cc1cc(Br)cc(Br)c1
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
分子式: C7H3Br2N
平均分子量: 260.91 g/mol
単同位体質量: 258.8632233

名称と識別子

優先名称: 3,5-Dibromobenzonitrile
IUPAC: 3,5-dibromobenzonitrile
現地名: 3,5-ジブロモベンゾニトリル
英語名: 3,5-DIBROMOBENZONITRILE
分子式: C7H3Br2N
分子量: 260.91

名称と別名

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

名称をさらに表示

3,5-ジブロモベンゾニトリル3,5-Dibromobenzonitrile 97%3,5-Dibromobenzonitrile,97%

SCHEMBL7881397HMS563K06SBB055510TD1139AKOS005259306CS-W021811FD64131PS-7363

データベース識別子

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

物性

構造計算による物性

XLogP: 3
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 98 °C · 98 °C
沸点: 261.2 · 261.2±20.0 °C(Predicted)
比重(密度): 2.06 · 2.06±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
色: 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 データベース: 97165 · 97165-77-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (25%)

安全データ

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
毒劇物取締法: 劇物

化学と産業

応用分野 · 1 件

使用3,5-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.