1,8-ジヒドロキシ-4,5-ジニトロアントラキノン

1,8-Dinitro-4,5-dihydroxyanthraquinone

HCID 3378440

基本情報

CAS
81-55-0
標準SMILES
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey
GJCHQJDEYFYWER-UHFFFAOYSA-N
分子式
C14H6N2O8
平均分子量
330.21 g/mol
単同位体質量
330.01241515

概要

1,8-dihydroxy-4,5-dinitroanthraquinone is a brownish gold solid. (NTP, 1992)

名称と識別子

優先名称
1,8-Dinitro-4,5-dihydroxyanthraquinone
IUPAC
1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
現地名
1,8-ジヒドロキシ-4,5-ジニトロアントラキノン
英語名
1,8-Dihydroxy-4,5-dinitroanthraquinone
分子式
C14H6N2O8
分子量
330.21

名称と別名

81-55-01,8-DIHYDROXY-4,5-DINITROANTHRAQUINONE4,5-Dinitrochrysazin1,8-Dinitro-4,5-dihydroxyanthraquinone1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-4,5-Dihydroxy-1,8-dinitroanthraquinoneNCI-C60742NSC 81256Anthraquinone, 1,8-dihydroxy-4,5-dinitro-CCRIS 4796
名称をさらに表示
1,8-ジヒドロキシ-4,5-ジニトロアントラキノン1,8-ジヒドロキシ-4,5-ジニトロ-9,10-アントラキノン4,5-ジニトロクリサジン1,8-dihydroxy-4,5-dinitro-anthraquinon1,8 DIHYARDP0006TIMTEC-BB SBB0064914,5-Dinitrodanthron4,5’-Dinitrocyrazine1,8-Dihydroxy-4,5-di
DTXSID0025076Chrysazin, 4,5-dinitro-EINECS 201-360-3BRN 2182054HEO6302D6DAI3-62955NSC-81256DTXCID005076

データベース識別子

CAS
81-55-0
PubChem CID
3378440
DTXSID
DTXSID0025076
ChEMBL
CHEMBL1535689
UNII
HEO6302D6D
EC Number
201-360-3
Nikkaji
J795A

物性

構造計算による物性

XLogP
2.4
極性表面積
166 Ų
水素結合供与体数
2
水素結合受容体数
8
回転可能結合数
0
重原子数
24

実験および物理化学的性質

Solubilityless than 0.1 mg/mL at 72 °F (NTP, 1992)
Physical Description1,8-dihydroxy-4,5-dinitroanthraquinone is a brownish gold solid. (NTP, 1992)

物理化学的性質

融点
225 °C · 225 °C (dec.) (lit.)
沸点
467.67 °C · 467.67°C (rough estimate)
比重(密度)
1.4944 · 1.4944 (rough estimate)
屈折率
1.591 · 1.5910 (estimate)
貯蔵温度
-20 °C · -20°C Freezer
溶解性
ジクロロメタン(微量、加熱、超音波処理)、DMSO(微量)

化学的性質

化学的特性brownish-gold solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationREACH registered substance: 1,8-dihydroxy-4,5-dinitroanthraquinone (EC: 201-360-3)
Fire HazardsFlash point data for this compound are not available, however, it is probably combustible. (NTP, 1992)
Reactive GroupAlcohols and Polyols
Reactivity Profile · 1 件

A nitrated alcohol and a ketone. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Air and Water ReactionsThe neat (pure) material is sensitive to air and may be sensitive to light. (NTP, 1992). Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)

安全と保護具

Fire FightingFires involving this compound should be controlled using a Halon dry chemical, or carbon dioxide extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
rtecs
CB6700000
hs_code
29147000
risk_code
36/37/38
化審法
(4)-734

化学と産業

用途と製造

General Manufacturing Information9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-: INACTIVE

応用分野

使用1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione is a NS2B-NS3 protease specific inhibitor that is used for treatment of Dengue and West Nile virus infections.

一般的な説明Brownish gold solid.

サプライヤー100 社

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関連反応

9 件

化合物ノート

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