2,5-Dimethyl-4-benzoquinone (HCID 8718)

概要

2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- has been reported in Perithalia capillaris with data available.

名称と識別子

優先名称: 2,5-Dimethyl-4-benzoquinone
IUPAC: 2,5-dimethylcyclohexa-2,5-diene-1,4-dione
現地名: p-キシロキノン
英語名: P-XYLOQUINONE
分子式: C8H8O2
分子量: 136.15

名称と別名

137-18-82,5-Dimethyl-1,4-benzoquinonePhlorone2,5-Dimethyl-p-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-2,5-Xyloquinone2,5-Dimethylquinone3,6-Dimethyl-p-benzoquinoneFloronFloron [Czech]2,5-Dimethyl-2,5-cyclohexadiene-1,4-dione2,5-Dimethyl-4-benzoquinone

名称をさらに表示

p-キシロキノン2,5-ジメチル-1,4-ベンゾキノン2,5-ジメチル-2,5-シクロヘキサジエン-1,4-ジオンフロロン-キノンp-キシロ-p-キノン2,5-ジメチル-p-ベンゾキノン2,5-ジメチルキノン2,5-ジメチル-1,4-ベンゼンジオンフロロン2,5-ジメチル-p-キノン2,5‐ジメチル‐P‐ベンゾキノン2,5-ジメチルシクロヘキサ-2,5-ジエン-1,4-ジオン2,5-DIMETHYLBENZOQUINONE2,5-Dimethylcyclohexa-2,5-diene-1,4-dioneXYLOQUINONEMetaphloroneP-XYLOQUINONE

2,5-Dimethyl-p-quinonep-BENZOQUINONE, 2,5-DIMETHYL-NSC 15309CCRIS 71502,5-Dimethyl-1,4-benzochinon2,5-Dimetilbenzochinone (1:4)EINECS 205-283-618D1OR9CE1

データベース識別子

CAS: 137-18-8
PubChem CID: 8718
DTXSID: DTXSID0059669
ChEMBL: CHEMBL150457
UNII: 18D1OR9CE1
EC Number: 205-283-6
Nikkaji: J10.038B

物性

構造計算による物性

XLogP: 1.3
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: 10
形式電荷: 0
複雑度: 228

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesBoiling point

LogP1.24

Vapor Pressure0.02 [mmHg]

Physical DescriptionYellow solid; [Acros Organics MSDS]

物理化学的性質

融点: 123 · 123-125 °C
沸点: 69 · 69-80℃
比重(密度): 1.115 · 1.1150 (rough estimate)
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: 0.5 g/10mL、透明～微濁、黄色～褐色 · トルエン：可溶0.5g/10mL、透明～微濁、黄色～褐色
外見: 結晶性粉末
色: 黄色から茶色
BRN: 2041348 · 2041348
InChI: 1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
InChIKey: MYKLQMNSFPAPLZ-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C)=CC1=O
CAS データベース: 137 · 137-18-8
EPAの化学物質情報: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- (137-18-8)

化学的性質

化学的特性yellow to brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryCauses somnolence and convulsions in oral, intraperitoneal, and subcutaneous lethal-dose studies of mice; Oral LD50 (mouse) = 290 mg/kg; [RTECS] An irritant; [Acros Organics MSDS] See Quinone.

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DK4800000
ridadr: UN 2811 6.1/PG 3
hs_code: 29146990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
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

General Manufacturing Information2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-: INACTIVE

応用分野 · 2 件

使用2,5-Dimethyl-1,4-benzoquinone may be used in a key step involved in the total synthesis of ()-cyathin A3.

一般的な説明2,5-Dimethyl-1,4-benzoquinone is a quinone derivative. Its reaction with jack bean urease in phosphate buffer, pH 7.8 has been studied. It is present as one of the component of defensive secretion of opilionid Acanthopachylus aculeatus. It has been investigated as inhibitor of jack bean urease in 50mM phosphate buffer, pH 7.0.