2,4-ジニトロ-6-クロロフェノール

2-Chloro-4,6-dinitrophenol

HCID 13681CAS 946-31-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
分子式: C6H3ClN2O5
平均分子量: 218.55 g/mol
単同位体質量: 217.97304888

名称と識別子

優先名称: 2-Chloro-4,6-dinitrophenol
IUPAC: 2-chloro-4,6-dinitrophenol
現地名: 2,4-ジニトロ-6-クロロフェノール
英語名: 2-CHLORO-4,6-DINITROPHENOL
分子式: C6H3ClN2O5
分子量: 218.55

名称と別名

2-Chloro-4,6-dinitrophenolPhenol, 2-chloro-4,6-dinitro-NSC 3NSC 6072EINECS 213-419-0NSC 38993BRN 1980567AI3-14998DTXSID102415484-06-00-01386 (Beilstein Handbook Reference)RefChem:86217DTXCID40164039

名称をさらに表示

2-クロロ-4,6-ジニトロフェノール6-クロロ-2,4-ジニトロフェノール2,4-ジニトロ-6-クロロフェノール2-Chloro-4LABOTEST-BB LT000003512-Chlor-4,6-dinitrophenol2-Chloro-4,6-dinitrophenol 97%

213-419-0PCBCIXWBAPIVDV-UHFFFAOYSA-N946-31-66-CHLORO-2,4-DINITROPHENOLUSAF DO-602,4-Dinitro-6-chlorophenolC6H3ClN2O5MFCD00024234

データベース識別子

CAS: 946-31-6
PubChem CID: 13681
DTXSID: DTXSID10241548
ChEMBL: CHEMBL3347428
EC Number: 213-419-0
Nikkaji: J50.121B

物性

構造計算による物性

XLogP: 1.7
極性表面積: 112 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 250

物理化学的性質

融点: 110 · 110-114 °C (lit.)
InChI: 1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
SMILES: Oc1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS データベース: 946 · 946-31-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 2
rtecs: SK4200000
ridadr: UN 3335
hs_code: 2908990000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye 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-Chloro-4,6-dinitrophenol was used in identification of components in chemical waste water and in effluents from biological wastewater treatment plant using electrospray ionization and tandem mass spectrometry.

一般的な説明2-Chloro-4,6-dinitrophenol was added as nitrogen, carbon and energy supplement in the culture medium of Rhodococcus erythropolis HL 24-1.