2-メチル-6-ニトロベンゾニトリル

6-Nitro-2-toluonitrile

HCID 74669CAS 1885-76-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: BOTPDHNZLRJZOO-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: 6-Nitro-2-toluonitrile
IUPAC: 2-methyl-6-nitrobenzonitrile
現地名: 2-メチル-6-ニトロベンゾニトリル
英語名: 2-Methyl-6-nitrobenzonitrile
分子式: C8H6N2O2
分子量: 162.15

名称と別名

2-Methyl-6-nitrobenzonitrile1885-76-36-Nitro-2-toluonitrileBenzonitrile, 2-methyl-6-nitro-GT87Y8H8FYDTXSID90172205EINECS 217-553-0RefChem:544080DTXCID1094696217-553-06-Nitro-o-tolunitrileMFCD00007266

名称をさらに表示

2-メチル-6-ニトロベンゾニトリル6-ニトロ-o-トルニトリル2-ニトロ-6-メチルベンゾニトリル６ニトロ２トリニトリル2-Methyl-6-nitrobenzonitrile>2-Methyl-6-nitrobenzonitrile 98%2-methyl-6-nitro-benzenecarbonitrile2-methyl-6-nitrobenzene-1-carbonitrile2-methyl-6-nitrobenzonitrile(SALTDATA: FREE)2-METHYL-6-NITROBENZONITRILE ISO 9001：2015 REACH

2-Cyano-3-methylnitrobenzene2-Methyl-6-nitro-benzonitrile2-cyano-3-nitrotolueneSCHEMBL700631BOTPDHNZLRJZOO-UHFFFAOYSA-AKOS006222742AE-562/43459835FT-0633895

データベース識別子

CAS: 1885-76-3
PubChem CID: 74669
DTXSID: DTXSID90172205
UNII: GT87Y8H8FY
EC Number: 217-553-0
Nikkaji: J199.708D

物性

構造計算による物性

XLogP: 1.8
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: 108 · 108-110 °C (lit.)
沸点: 326.2 · 326.2±30.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: Light orange to Yellow to Green
InChI: 1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
SMILES: Cc1cccc(c1C#N)[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 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: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye 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2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.