2-Methylanthraquinone (HCID 6773)

名称と識別子

優先名称: 2-Methylanthraquinone
IUPAC: 2-methylanthracene-9,10-dione
現地名: 2-メチルアントラキノン
英語名: 2-Methyl anthraquinone
分子式: C15H10O2
分子量: 222.24

名称と別名

2-Methylanthraquinone84-54-8Tectoquinone2-methylanthracene-9,10-dionebeta-Methylanthraquinone2-Methyl-9,10-anthraquinone9,10-Anthracenedione, 2-methyl-2-methyl-9,10-anthracenedioneDTXSID5041439Q9P233HWAJNSC-607CHEBI:9427

名称をさらに表示

2-メチルアントラキノンテクトキノン2-メチル-9,10-アントラセンジオン2-メチル-9,10-アントラキノン2-メチルアントラセン-9,10-ジオン2メチルアントラキノン2-メチルアントラキノン(β-)2‐メチルアントラキノンメチルアントラキノン, 2-メチルアントラキノン2-METHYL AQCH3C6H3COC6H4CO

DTXCID3021439RefChem:88253201-539-62-Methyl anthraquinoneTechtoquinoneTectochinonAnthraquinone, 2-methyl-2-Methylanthra-9,10-quinone

データベース識別子

CAS: 84-54-8
PubChem CID: 6773
DTXSID: DTXSID5041439
ChEMBL: CHEMBL21745
ChEBI: CHEBI:9427
UNII: Q9P233HWAJ
EC Number: 201-539-6
Nikkaji: J4.896H

物性

構造計算による物性

XLogP: 3.9
極性表面積: 34.1 Å²
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: 17
形式電荷: 0
複雑度: 347

実験および物理化学的性質

Kovats Retention Index · 2 件

2035；2055；2092.1

350.1；352.7

Collision Cross Section145.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5041439]

物理化学的性質

融点: 170 · 170-173 °C (lit.)
沸点: 236 · 236-238 °C/10 mmHg (lit.)
比重(密度): 1.1404 · 1.1404 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.66 · 1.6600 (estimate)
闪点: 209 °C · 209 °C
貯蔵温度: 2 · 2-8°C
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
外見: powder to crystal
色: Light orange to Yellow to Green
水溶解度: 1.234 mg/L · 水に可溶 1.234 mg/L @ 25°C.
Merck: 14 · 14,6021
BRN: 2050523 · 2050523
Henry's Law Constant: 2.4 · 2.4×102 mol/(m3Pa) at 25℃, Parnis et al. (2015)
InChI: 1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
InChIKey: NJWGQARXZDRHCD-UHFFFAOYSA-N
SMILES: Cc1ccc2C(=O)c3ccccc3C(=O)c2c1
LogP: 3.4 at · 3.4 at 25℃
CAS データベース: 84 · 84-54-8(CAS DataBase Reference)
NISTの化学物質情報: 9 · 9,10-Anthracenedione, 2-methyl-(84-54-8)
EPAの化学物質情報: 2 · 2-Methylanthraquinone (84-54-8)

化学的性質

化学的特性YELLOW TO GREEN-YELLOW FINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (71.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (71.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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

Regulatory Information · 3 件

Chemical: 9,10-Anthracenedione, 2-methyl-

Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17757

9,10-Anthracenedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1 (28.6%)；Aquatic Acute 1 (71.4%)；Aquatic Chronic 1 (71.4%)

法規制情報

Regulatory Information · 3 件

Chemical: 9,10-Anthracenedione, 2-methyl-

Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17757

9,10-Anthracenedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3077 9/PG 3
hs_code: 29146990
risk_code: 51/53
化審法: (4)-687
hazard_code: Xi,N
hazard_note: Irritant
safety_code: 22-24/25-61
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information9,10-Anthracenedione, 2-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用2-Methylanthraquinone is used as a pharmaceutical intermediate. It is used in smog dyes.2-Methylanthraquinone may be used in the preparation of potential bioreducible anthraquinone derivatives.

調製方法

純化方法Crystallise the quinone from EtOH, then sublime it. It has max at 257, 275 and 330nm (EtOH). [Hersbery & Fieser J Am Chem Soc 63 2562 1941, Beilstein 7 H 809, 7 III 4104, 7 IV 2574.]

上流・下流製品情報

上流原料

発煙硫酸塩化アルミニウム(III)フタル酸無水物 2-(p-トルオイル)安息香酸

下流製品

エモジンピラントロン 2-[(4-アミノ-9,10-ジヒドロ-3-メチル-9,10-ジオキソアントラセン-1-イル)アミノ]-5-メチルベンゼンスルホン酸ナトリウムアントラキノン-2-カルボン酸 1-アミノ-2-メチルアントラキノン 1-アミノ-2-メチルアントラキノン Vat Orange 21 Vat Yellow 18 アリザリン 2,2'-(6,6'-ビベンゾチアゾール-2,2'-ジイル)ビス(9,10-アントラキノン)

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

補足説明

定義ChEBI: 2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.

2-メチルアントラキノン

基本情報