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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 549
実験および物理化学的性質
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)
- 外見
- 個体
- 酸解離定数(Pka)
- 3.45 · 3.45±0.20(Predicted)
- 色
- 茶色
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
- InChIKey
- GJCHQJDEYFYWER-UHFFFAOYSA-N
- SMILES
- C1(O)=C2C(C(=O)C3=C(C2=O)C(O)=CC=C3[N+]([O-])=O)=C([N+]([O-])=O)C=C1
- CAS データベース
- 81 · 81-55-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Anthraquinone, 1,8-dihydroxy-4,5-dinitro-,(81-55-0)
- EPAの化学物質情報
- 1 · 1,8-Dihydroxy-4,5-dinitroanthraquinone (81-55-0)
化学的性質
化学的特性brownish-gold solid
安全と法規制
GHS分類
GHS Classification
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
Reactivity Profile
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.
安全と保護具
First Aid
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
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)
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
- 安衛法
- 変異原性物質
- 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
用途と製造
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.
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