2,4-ジクロロ-3-メチル-6-ニトロフェノール

Phenol, 2,4-dichloro-3-methyl-6-nitro-

HCID 170222CAS 39549-27-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(Cl)cc([N+](=O)[O-])c(O)c1Cl
InChIKey: VMBRJHMTAZXHES-UHFFFAOYSA-N
分子式: C7H5Cl2NO3
平均分子量: 222.02 g/mol
単同位体質量: 220.96464838

名称と識別子

優先名称: Phenol, 2,4-dichloro-3-methyl-6-nitro-
IUPAC: 2,4-dichloro-3-methyl-6-nitrophenol
現地名: 2,4-ジクロロ-3-メチル-6-ニトロフェノール
英語名: 2,4-Dichloro-3-methyl-6-nitrophenol
分子式: C7H5Cl2NO3
分子量: 222.03

名称と別名

39549-27-4Phenol, 2,4-dichloro-3-methyl-6-nitro-EINECS 254-502-1DTXSID20885775RefChem:860731DTXCID9010251372,4-dichloro-3-methyl-6-nitrophenol2,4-Dichloro-6-nitro-m-cresol6-nitro-2,4-dichloro-3-methylphenolSCHEMBL6010888AKOS015888800DB-069830

名称をさらに表示

2,4-ジクロロ-3-メチル-6-ニトロフェノール6-nitro-2,4-dichlor2,4-DICHLORO-6-NITRO-3-METHYLPHENOL2,4-Dichloro-3-Methyl-6-Nitro-Phenol

NS000052222-NITRO-4,6-DICHLORO-5-METHYLPHENOL

データベース識別子

CAS: 39549-27-4
PubChem CID: 170222
DTXSID: DTXSID20885775
EC Number: 254-502-1
Nikkaji: J27.338D

物性

構造計算による物性

XLogP: 3.6
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 208

物理化学的性質

融点: 77 · 77-78 °C
沸点: 276.2 · 276.2±35.0 °C(Predicted)
比重(密度): 1.587 · 1.587±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.84 · 4.84±0.50(Predicted)
Henry's Law Constant: 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3
InChIKey: VMBRJHMTAZXHES-UHFFFAOYSA-N
SMILES: C1(O)=C([N+]([O-])=O)C=C(Cl)C(C)=C1Cl
EPAの化学物質情報: 2 · Phenol, 2,4-dichloro-3-methyl-6-nitro- (39549-27-4)

安全と法規制

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationPhenol, 2,4-dichloro-3-methyl-6-nitro-: INACTIVE

応用分野 · 1 件

説明2,4-Dichloro-3-methyl-6-nitrophenol is a hydrocarbon solvent that is used in the synthesis of nitrotoluene. It is also used as an intermediate in the production of chlorinated phenols. The chlorination can be achieved by reacting 2,4-dichloro-3-methylphenol with hydrochloric acid and chlorine gas. The reaction with hydrochloric acid produces 2,4,6-trichlorophenol and 2,4-dichlorophenol. The reaction with chlorine gas produces 2,4,5-, and 3,5-, trichlorophenols. This chemical has been widely used in the production of organic solvents such as carbon tetrachloride and nitrobenzene.

上流・下流製品情報

上流原料

6-ニトロ-m-クレゾール 4-クロロ-m-クレゾール

サプライヤー17 社

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]

上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]

武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]

厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]