CAS 42872-74-2 3-Bromo-4-methylbenzonitrile (HCID 14004840)

基本情報

CAS: 42872-74-2
標準SMILES: Cc1ccc(C#N)cc1Br
InChIKey: VXUMRYMTYKDWMO-UHFFFAOYSA-N
分子式: C8H6BrN
平均分子量: 196.04 g/mol
単同位体質量: 194.96836129

名称と識別子

優先名称: 3-Bromo-4-methylbenzonitrile
IUPAC: 3-bromo-4-methylbenzonitrile
現地名: 3-ブロモ-4-メチルベンゾニトリル
英語名: 3-Bromo-4-methylbenzonitrile
分子式: C8H6BrN
分子量: 196.04

名称と別名

3-Bromo-4-methylbenzonitrile42872-74-2DTXSID70554101RefChem:277484DTXCID30504884629-270-32-Bromo-4-cyanotolueneBenzonitrile, 3-bromo-4-methyl-MFCD067978183-bromo-4-methyl-benzonitrilebromo p tolunitrilebromo-p-tolunitrile

名称をさらに表示

3-ブロモ-4-メチルベンゾニトリルBromo-4-methyl-benzonitrile4-methyl-3-bromobenzonitrile3-Bromo-4-methylbenzonitrile 98%3-BROMO-4-METHYLBENZONITRILE 972-Bromo-4-cyanotoluene, 3-Bromo-p-tolunitrile

bromo-p-toluonitrile2-bromo-4-cyano-tolueneBromo - p - tolunitrileSCHEMBL1233203SCHEMBL1310589SCHEMBL3145824Benzonitrile,3-bromo-4-methyl-SCHEMBL29528859

データベース識別子

CAS: 42872-74-2
PubChem CID: 14004840
DTXSID: DTXSID70554101
EC Number: 629-270-3
Nikkaji: J1.777.200G

物性

構造計算による物性

XLogP: 2.7
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: 158

物理化学的性質

融点: 41 · 41-45 °C (lit.)
沸点: 259.1 · 259.1±20.0 °C(Predicted)
比重(密度): 1.51 · 1.51±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: fused solid
水溶解度: 水に不溶。
InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey: VXUMRYMTYKDWMO-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(Br)=C1
CAS データベース: 42872 · 42872-74-2(CAS DataBase Reference)

化学的性質

化学的特性Off-white crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (98%): 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 50 reports by companies from 6 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. 4 (98%)

安全データ

wgk: 3
ridadr: UN3439
hs_code: 2926907090
risk_code: 20/21/22
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids