P-자일로퀴논

P-자일로퀴논 · 2,5-DIMETHYLBENZOQUINONE · 2,5-Dimethylcyclohexa-2,5-diene-1,4-dione · 2,5-dimethyl-4-benzoquinone · 2,5-DIMETHYL-1,4-BENZOQUINONE · Floron · PHLORONE · XYLOQUINONE

https://huagongshe.com/ko/chemical/8718

식별자 및 물리적 특성

CAS No.	137-18-8
분자식	C8H8O2
평균 분자량	136.15 g/mol
단동위원소 질량	136.0524295 g/mol
SMILES	CC1=CC(=O)C(C)=CC1=O
InChIKey	MYKLQMNSFPAPLZ-UHFFFAOYSA-N
PubChem CID	8718
ChEMBL	CHEMBL150457
EC No.	205-283-6
DTXSID	DTXSID0059669
현지명	P-자일로퀴논

화학 및 물리적 성질

XLogP	1.3
극성 표면적	34.1
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	0
무거운 원자 수	10
형식 전하	0
복잡도	228
물질 분류	Other Classes -> Aromatic Ketones
SpringerMaterials Properties	Boiling point
LogP(분배 계수)	1.24
증기압	0.02 [mmHg]
Physical Description	Yellow solid[Acros Organics MSDS]
녹는점	123-125 °C
끓는 점	69-80℃
밀도	1.1150 (rough estimate)
굴절률	1.5090 (estimate)
저장 조건	2-8°C
용해도	톨루엔: 용해성0.5g/10mL, 투명~약간 탁함, 노란색~갈색
물리적 상태	결정성 분말
색상	노란색에서 갈색으로
BRN	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
EPA	2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- (137-18-8)

화학적 성질

yellow to brown crystalline powder

안전 및 규제

GHS 분류	DangerH301 (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.
유해성 요약	Causes somnolence and convulsions in oral, intraperitoneal, and subcutaneous lethal-dose studies of miceOral LD50 (mouse) = 290 mg/kg[RTECS] An irritant[Acros Organics MSDS] See Quinone.
Hazard Classes and Categories	Acute Tox. 3 (97.6%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	DK4800000
운송 번호(UN)	UN 2811 6.1/PG 3
관세 코드	29146990
위험 문구(R)	22-36/37/38
위험 표시	Xn
안전 문구(S)	26-37/39
위험 등급	Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

용도

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

일반 설명

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.