3-メトキシ-2-ニトロトルエン

3-Methyl-2-nitroanisole

HCID 79291CAS 5345-42-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cccc(C)c1[N+](=O)[O-]
InChIKey: MGBRGNWARSQECY-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: 3-Methyl-2-nitroanisole
IUPAC: 1-methoxy-3-methyl-2-nitrobenzene
現地名: 3-メトキシ-2-ニトロトルエン
英語名: 3-Methyl-2-nitroanisole
分子式: C8H9NO3
分子量: 167.16

名称と別名

3-Methyl-2-nitroanisole5345-42-61-Methoxy-3-methyl-2-nitrobenzeneEINECS 226-295-8DTXSID40201615NSC 3040RefChem:503675DTXCID70124106226-295-8InChI=1/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3-Methoxy-2-nitrotoluene2-Nitro-3-methylanisole

名称をさらに表示

3-メトキシ-2-ニトロトルエン3-メチル-2-ニトロアニソール2-ニトロ-3-メチルアニソール1-メチル-2-ニトロ-3-メトキシベンゼン1-メトキシ-3-メチル-2-ニトロベンゼン1-メトキシ-2-ニトロ-3-メチルベンゼンTIMTEC-BB SBB0086162-Nitro-m-metylanisole2-NITRO-3-METHOXYTOLUENEMefenamic Acid Impurity 203-METHYL-2-NITROANISOLE 98%3-Methyl-2-nitroanisole,99%

Benzene, 1-methoxy-3-methyl-2-nitro-MFCD000071793DR52PKJ6CAnisole, 3-methyl-2-nitro-3-Methyl-2-nitroanisole, 99%NSC-30401-Methoxy-3-methyl-2-nitrobenzene #AR-362/43519166

データベース識別子

CAS: 5345-42-6
PubChem CID: 79291
DTXSID: DTXSID40201615
UNII: 3DR52PKJ6C
EC Number: 226-295-8
Nikkaji: J149.997A

物性

構造計算による物性

XLogP: 2.1
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

物理化学的性質

融点: 48 · 48-50 °C (lit.)
沸点: 170 °C · 170 °C / 35mmHg
比重(密度): 1.2917 · 1.2917 (rough estimate)
屈折率: 1.557 · 1.5570 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Orange to Green
BRN: 2329690 · 2329690
InChI: 1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
SMILES: COc1cccc(C)c1[N+]([O-])=O
CAS データベース: 5345 · 5345-42-6(CAS DataBase Reference)

化学的性質

化学的特性white to yellowish crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.