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2,3-ジクロロキノキサリン

2,3-Dichloroquinoxaline

HCID 16659
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
2213-63-0
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

2,3-DICHLOROQUINOXALINEQuinoxaline, 2,3-dichloro-CCRIS 4789DTXSID1025013EINECS 218-667-3NSC 33437BRN 0126076CP 42103-4DTXCID005013SPSSDDOTEZKOOV-UHFFFAOYSA-5-23-07-00144 (Beilstein Handbook Reference)RefChem:81621
名称をさらに表示
2,3-ジクロロキノキサリン2,3-ジクロロキノキサリン 塩化物2,3‐ジクロロキノキサリンcp42103-4oroquinoxaLAKOS BBS-00006726TIMTEC-BB SBB003555SALOR-INT L497169-1EA3-Dichloroquinoxaline2,3-dichloro-quinoxalin2,3-Dichlcroquinoxaline
218-667-3InChI=1/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4HSPSSDDOTEZKOOV-UHFFFAOYSA-N2213-63-02,3-DICHLORO-QUINOXALINEMFCD000067203V2TXX4YAZNSC-33437

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補完中

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

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
SolubilityInsoluble (<1 mg/ml) (NTP, 1992)
Flash Pointgreater than 167 °F (NTP, 1992)
Melting Point304 to 307 °F (NTP, 1992)
Physical Description2,3-dichloroquinoxaline is a gray solid. Insoluble in water. (NTP, 1992)

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)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

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

DOT LabelPoison
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 件

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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全と保護具

化学と産業

用途と製造

General Manufacturing InformationQuinoxaline, 2,3-dichloro-: ACTIVE
応用分野 · 4 件

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].

上流・下流製品情報

上流原料

2,3-ジヒドロキシキノキサリンシュウ酸1,2-フェニレンジアミンtrichlorophosphateN,N-ジメチルホルムアミドアンモニア

関連反応

102 件
反応記録を作成
HRID 14415 の反応式
HRID 14415反応物としてuspto-grants-2010_06
HRID 44204 の反応式
HRID 44204反応物としてuspto-grants-2013_09
HRID 44206 の反応式
HRID 44206反応物としてuspto-grants-2013_09
HRID 112143 の反応式
HRID 112143反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 115634 の反応式
HRID 115634反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 124188 の反応式
HRID 124188反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 135003 の反応式
HRID 135003反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 140628 の反応式
HRID 140628反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
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

Fire FightingFires involving this material should be controlled using a dry chemical, carbon dioxide, foam, or Halon 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: 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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
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 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

下流製品

2-Chloro-3-(4-morpholinyl)quinoxaline2-アミノ-3-クロロキノキサリンpilaralisib1,2,3,4,4a,5-Hexahydropyrido[1',2':4,5][1,4]oxazino[2,3-b]quinoxaline2-Chloro-3-(3,5-dimethyl-pyrazol-1-yl)-quinoxaline12H-quinoxalino[2,3-b][1,4]benzoxazine2-Chloro-3-ethoxy-quinoxalineN-(4-{[(3-Chloroquinoxalin-2-yl)amino]sulfonyl}phenyl)acetamideNSC428482-Chloro-3-(1H-indol-3-yl)-quinoxaline, 98+% C16H10ClN3, MW: 279.732-N,3-N-diphenylquinoxaline-2,3-diamine2-chloro-3-hydrazinylquinoxalineQuinoxaline, 2,3-dihydrazinyl-Quinoxaline, 2-chloro-3-(2-naphthalenyl)-