4-メチル-3-ニトロベンゾニトリル

4-Methyl-3-nitrobenzonitrile

HCID 589333

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 939-79-7
標準SMILES: Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIKey: KOFBNBCOGKLUOM-UHFFFAOYSA-N
分子式: C8H6N2O2
平均分子量: 162.15 g/mol
単同位体質量: 162.04292743

名称と識別子

優先名称: 4-Methyl-3-nitrobenzonitrile
IUPAC: 4-methyl-3-nitrobenzonitrile
現地名: 4-メチル-3-ニトロベンゾニトリル
英語名: 4-Methyl-3-nitrobenzonitrile
分子式: C8H6N2O2
分子量: 162.15

名称と別名

4-Methyl-3-nitrobenzonitrile939-79-7DTXSID70343370RefChem:525251DTXCID30294450629-158-43-nitro-4-methylbenzonitrile3-Nitro-p-tolunitrile4-Methyl-3-nitro-benzonitrile4-Cyano-2-nitrotolueneMFCD000314824-methyl-3-nitrobenzenecarbonitrile

名称をさらに表示

4-メチル-3-ニトロベンゾニトリル3-ニトロ-p-トルニトリル4-シアノ-2-ニトロトルエン3-Niro-4-methylbenzonitrile4-Methy-3-Nitro benzonitrile4-Methyl-3-nitrobenzonitrile>4-Methyl-3-nitrobenzonitrile,98%3-Nitro-p-tolunitrile 4-Cyano-2-nitrotoluene

3-Nitro-4-methylbenzonitril4-methyl-3-nitro benzonitrileAC-4101SY017139Benzonitrile, 4-methyl-3-nitro-M1946AB-337/25021030FT-0601289

データベース識別子

CAS: 939-79-7
PubChem CID: 589333
DTXSID: DTXSID70343370
EC Number: 629-158-4
Nikkaji: J1.249.585D

物性

構造計算による物性

XLogP: 2.1
極性表面積: 69.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 102 · 102-106 °C (lit.)
沸点: 171 °C · 171°C 12mm
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
闪点: 171 °C/12mm · 171°C/12mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Chloroform, Ethyl Acetate
外見: 結晶性粉末
色: 白～黄～淡褐色
BRN: 2047311 · 2047311
InChI: 1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
InChIKey: KOFBNBCOGKLUOM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1[N+]([O-])=O)C#N
CAS データベース: 939 · 939-79-7(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (12.8%): 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 47 reports by companies from 7 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 (12.8%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Methyl-3-nitrobenzonitrile may be used in the synthesis of (E)-1-(4-cyano-2-nitrophenyl)-2-(4-(4-cyanophenoxy)phenyl)ethene and (E)-1-(4-fluorophenyl)-2-(4-cyano-2-nitrophenyl)ethene.