4-メトキシ-2-ニトロベンゾニトリル

4-Methoxy-2-nitrobenzonitrile

HCID 288665CAS 38469-83-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C#N)c([N+](=O)[O-])c1
InChIKey: UUYPUFCWSUBTFP-UHFFFAOYSA-N
分子式: C8H6N2O3
平均分子量: 178.14 g/mol
単同位体質量: 178.03784205

名称と識別子

優先名称: 4-Methoxy-2-nitrobenzonitrile
IUPAC: 4-methoxy-2-nitrobenzonitrile
現地名: 4-メトキシ-2-ニトロベンゾニトリル
英語名: 4-Methoxy-2-nitrobenzonitrile
分子式: C8H6N2O3
分子量: 178.14

名称と別名

4-Methoxy-2-nitrobenzonitrileDTXSID30302281RefChem:524553DTXCID20253415627-718-238469-83-92-Nitro-4-methoxybenzonitrileMFCD006677414-CYANO-3-NITROANISOLE4-Methoxy-2-nitro-benzonitrileBenzonitrile, 4-methoxy-2-nitro-3-nitro-4-cyanoanisole

名称をさらに表示

4-メトキシ-2-ニトロベンゾニトリル4-METHOXY-2-NITROBENZONITRILE ISO 9001：2015 REACH

NSC149944SCHEMBL2258930UUYPUFCWSUBTFP-UHFFFAUUYPUFCWSUBTFP-UHFFFAOYSA-NSC50194-Methoxy-2-nitrobenzonitrile, 98%AKOS005146114AB06728

データベース識別子

CAS: 38469-83-9
PubChem CID: 288665
DTXSID: DTXSID30302281
EC Number: 627-718-2
Nikkaji: J2.533.639I

物性

構造計算による物性

XLogP: 1.5
極性表面積: 78.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 137 · 137-140 °C(lit.)
沸点: 364.5 · 364.5±27.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: 白からベージュ
InChI: 1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
InChIKey: UUYPUFCWSUBTFP-UHFFFAOYSA-N
SMILES: COc1ccc(C#N)c(c1)[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29269090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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-Methoxy-2-nitrobenzonitrile may be used to synthesize, 4-methoxy-N′-(4-methoxyphenyl)-2-nitrobenzene-1-carboximidamideby heating with p-anisidine and trimethylaluminium in toluene.

一般的な説明4-Methoxy-2-nitrobenzonitrile can be prepared by reacting 3-nitro-4-bromoanisole with cuprous cyanide in dimethylformamide.