基本情報
- 標準SMILES
Clc1nc2ccccc2nc1Cl- InChIKey
SPSSDDOTEZKOOV-UHFFFAOYSA-N- 分子式
- C8H4Cl2N2
- 平均分子量
- 199.03 g/mol
- 単同位体質量
- 197.97515349
概要
2,3-dichloroquinoxaline is a gray solid. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- 2,3-Dichloroquinoxaline
- IUPAC
- 2,3-dichloroquinoxaline
- 現地名
- 2,3-ジクロロキノキサリン
- 英語名
- 2,3-Dichloroquinoxaline
- 分子式
- C8H4Cl2N2
- 分子量
- 199.04
名称と別名
名称をさらに表示
データベース識別子
- CAS
2213-63-0- PubChem CID
- 16659
- DTXSID
DTXSID1025013- ChEMBL
CHEMBL445957- UNII
- 3V2TXX4YAZ
- EC Number
- 218-667-3
- Nikkaji
- J48.372I
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 25.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 147
実験および物理化学的性質
物理化学的性質
- 融点
- 152 · 152-154 °C (lit.)
- 沸点
- 325.69 °C · 325.69°C (rough estimate)
- 比重(密度)
- 1.4994 · 1.4994 (rough estimate)
- 屈折率
- 1.64 · 1.6400 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 水溶解度
- Insoluble in water
- 溶解性
- soluble in Chloroform
- 外見
- 針
- 酸解離定数(Pka)
- -4.78 · -4.78±0.48(Predicted)
- 色
- オフホワイトからライトブラウン
- BRN
- 126076 · 126076
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H
- InChIKey
- SPSSDDOTEZKOOV-UHFFFAOYSA-N
- SMILES
- Clc1nc2ccccc2nc1Cl
- CAS データベース
- 2213 · 2213-63-0(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,3-Dichloroquinoxaline (2213-63-0)
化学的性質
化学的特性solid
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
This is a halide- and amine-substituted aromatic compound. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol 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 a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VD1720000
- ridadr
- 2811
- 毒性
- mouse,LD50,intravenous,5600ug/kg (5.6mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03256,
- hs_code
- 29339900
- risk_code
- 25-36/37/38
- hazard_code
- T
- safety_code
- 26-36/37/39-45-37/39-28A
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
応用分野
用途有機合成原料。
説明2,3-Dichloroquinoxaline (DCQX) can be used as a substrate for nucleophilic aromatic substitution (SNAr) reactions and is a versatile building block for the synthesis of many quinoxaline derivatives. 2,3-Dichloroquinoxaline reacts with 6-aminothiouracil in ethanol/TEA to form 6-amino-2-(3-chloroquinoxalin-2-ylthio)pyrimidin-4(3H)-one. It reacts with cholest-5-en-3-one semicarbazone/thiosemicarbazone to form steriodal cholest-5-en-3-oxazolo and thiazoloquinoxaline.
使用2,3-Dichloroquinoxaline is a dichlorinated quinoxaline derivative with antimicrobial activity. 2,3-Dichloroquinoxaline is used in the preparation of quinoxaline derivatives of cancer chemopreventive a ctivity.
一般的な説明Gray solid. Insoluble in water.
調製方法
純化方法Recrystallise it from *C6H6 and dry it in a vacuum [Cheeseman J Chem Soc 1804 1955, Beilstein 23/7 V 144].
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