4,5-ジクロロ-2-ニトロフェノール

4,5-Dichloro-2-nitrophenol

HCID 38248CAS 39224-65-2

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(Cl)cc1O
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
分子式: C6H3Cl2NO3
平均分子量: 208 g/mol
単同位体質量: 206.9489983

名称と識別子

優先名称: 4,5-Dichloro-2-nitrophenol
IUPAC: 4,5-dichloro-2-nitrophenol
現地名: 4,5-ジクロロ-2-ニトロフェノール
英語名: 4,5-DICHLORO-2-NITROPHENOL
分子式: C6H3Cl2NO3
分子量: 208

名称と別名

4,5-DICHLORO-2-NITROPHENOL39224-65-2DTXSID10192485RefChem:96454DTXCID20114976639-428-3Phenol, 4,5-dichloro-2-nitro-MFCD0983617045-Dichloro-2-nitrophenol3,4-dichloro-6-nitrophenolSCHEMBL3051094,5-dichloro-2-nitro-phenol

名称をさらに表示

4,5-ジクロロ-2-ニトロフェノール,5-Dichloro-2-nitrophenol

CL9439AKOS007929976PS-31075-Dichloro-2-nitrophenol4,5-Dichloro-2-nitrophenol 98%PBA22465SBB055238AC-28573

データベース識別子

CAS: 39224-65-2
PubChem CID: 38248
DTXSID: DTXSID10192485
EC Number: 639-428-3
Nikkaji: J1.568.745B

物性

構造計算による物性

XLogP: 3
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: 12
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 82 · 82-82.5℃
沸点: 274 · 274.0±35.0 °C(Predicted)
比重(密度): 1.682 · 1.682±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: crystalline solid
酸解離定数(Pka): 5.31 · 5.31±0.27(Predicted)
色: Lemon / yellow
InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
SMILES: C1(O)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2908990000

化学と産業

応用分野

使用4,5-Dichloro-2-nitrophenol is used in the synthesis of dimethylpropanthioates as CETP inhibitors. Also used in the improved synthesis of hydroxyindoles.