4,5-ジクロロ-2-ニトロトルエン

1,2-Dichloro-4-methyl-5-nitrobenzene

HCID 343795

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7494-45-3
標準SMILES: Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N
分子式: C7H5Cl2NO2
平均分子量: 206.02 g/mol
単同位体質量: 204.96973376

名称と識別子

優先名称: 1,2-Dichloro-4-methyl-5-nitrobenzene
IUPAC: 1,2-dichloro-4-methyl-5-nitrobenzene
現地名: 4,5-ジクロロ-2-ニトロトルエン
英語名: 4,5-DICHLORO-2-NITROTOLUENE
分子式: C7H5Cl2NO2
分子量: 206.03

名称と別名

1,2-dichloro-4-methyl-5-nitrobenzeneRefChem:411597978-458-47494-45-34,5-Dichloro-2-nitrotoluene3,4-DICHLORO-6-NITROTOLUENEMFCD011098472-nitro-4,5-dichlorotoluene4.5-dichloro-2-nitrotolueneSCHEMBL3175084DTXSID00322057AKOS004904713

名称をさらに表示

4,5-ジクロロ-2-ニトロトルエン4,5-Dichloro-2-nitrotoluene>4,5-Dichloro-2-Methylnitrobenzene1,2-DICHLORO-4-METHYL-5-NITRO-BENZENE

EN300-28997AMY28111NSC400297Benzene, 1,2-dichloro-4-methyl-5-nitro-A19666Benzene, 1,2-dichloro-4-mSCHEMBL10400092SCHEMBL29804082

データベース識別子

CAS: 7494-45-3
PubChem CID: 343795
DTXSID: DTXSID00322057
EC Number: 978-458-4
Nikkaji: J1.417.516D

物性

構造計算による物性

XLogP: 3.4
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 183

物理化学的性質

融点: 62 °C · 62 °C
沸点: 277.1 · 277.1±35.0 °C(Predicted)
比重(密度): 1.456 · 1.456±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Light yellow to Green
InChI: InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N
SMILES: C1(Cl)=CC([N+]([O-])=O)=C(C)C=C1Cl
CAS データベース: 7494 · 7494-45-3

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 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 (50%)

安全データ

hs_code: 2904.99.4700

化学と産業

応用分野 · 1 件

使用3,4-Dichloro-6-nitrotoluene is used as a reagent in the synthesis of N-hydroxyindole-2-carboxylates as inhibitors of lactate dehydrogenase against cancer cell proliferation. 3,4-Dichloro-6-nitrotoluene is also used in the preparation of polyhalogenated quinoline C-nucleosides as potential antiviral agents.This compound is suitable for lactate dehydrogenase (LDH) related research.