2-メチル-4-ニトロアニソール

1-Methoxy-2-methyl-4-nitrobenzene

HCID 643520CAS 50741-92-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc([N+](=O)[O-])cc1C
InChIKey: QOZMIJZYJZQOBV-UHFFFAOYSA-N
分子式: C8H9NO3
平均分子量: 167.16 g/mol
単同位体質量: 167.05824315

名称と識別子

優先名称: 1-Methoxy-2-methyl-4-nitrobenzene
IUPAC: 1-methoxy-2-methyl-4-nitrobenzene
現地名: 2-メチル-4-ニトロアニソール
英語名: 2-Methyl-4-nitroanisole 97
分子式: C8H9NO3
分子量: 167.16

名称と別名

50741-92-91-methoxy-2-methyl-4-nitrobenzenebenzene, 1-methoxy-2-methyl-4-nitro-EINECS 256-748-5DTXSID70198786RefChem:76150DTXCID30121277InChI=1/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H2-Methyl-4-nitroanisole1-Methoxy-2-methyl-4-nitro-benzeneMFCD07787583DS-17656

名称をさらに表示

2-METHYL-4-NITROANISOLE 97%2-Methyl-4-nitroanisole 974-Methoxy-3-Methylnitrobenzene

EN300-200391doi:10.14272/QOZMIJZYJZQOBV-UHFFFAOYSA-N3-Methyl-4-methoxynitrobenzene2-Methoxy-5-nitrotolueneFT-06720002-methyl-4-nitro-anisoleInChI=1/C8H9NO3/cSCHEMBL187136

データベース識別子

CAS: 50741-92-9
PubChem CID: 643520
DTXSID: DTXSID70198786
EC Number: 256-748-5
Nikkaji: J154.676G

物性

構造計算による物性

XLogP: 2.6
極性表面積: 55.1 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: 1
重原子数: 12
形式電荷: 0
複雑度: 166

実験および物理化学的性質

SpringerMaterials PropertiesDiamagnetic susceptibility

物理化学的性質

融点: 61 · 61-64 °C(lit.)
沸点: 283 · 283.0±20.0 °C(Predicted)
比重(密度): 1.18 · 1.180±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: Solid
色: Off-White
InChI: 1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChIKey: QOZMIJZYJZQOBV-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C)[N+]([O-])=O

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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 (100%)

安全データ

wgk: 3
hs_code: 2909309090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Methyl-4-nitroanisole may be used in the synthesis of 2-methyl-4-nitrophenol and 3-methyl-4-methoxyaniline.

一般的な説明2-Methyl-4-nitroanisole is obtained as one of the products from the charge-transfer trinitromethylation of 2-methylanisole in the presence of dichloromethane.