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

개요

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

이름 및 식별자

우선 이름: 2,5-Dimethyl-4-benzoquinone
IUPAC: 2,5-dimethylcyclohexa-2,5-diene-1,4-dione
현지명: P-자일로퀴논
영어명: P-XYLOQUINONE
분자식: C8H8O2
분자량: 136.15

이름 및 동의어

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

이름 더 보기

P-자일로퀴논2,5-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 228

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesBoiling point

LogP1.24

Vapor Pressure0.02 [mmHg]

Physical DescriptionYellow solid; [Acros Organics MSDS]

물리화학적 성질

녹는점: 123 · 123-125 °C
끓는 점: 69 · 69-80℃
밀도: 1.115 · 1.1150 (rough estimate)
굴절률: 1.509 · 1.5090 (estimate)
저장 조건: 2 · 2-8°C
용해도: 0.5 g/10mL, · 톨루엔: 용해성0.5g/10mL, 투명~약간 탁함, 노란색~갈색
물리적 상태: 결정성 분말
색상: 노란색에서 갈색으로
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
EPA: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- (137-18-8)

화학적 성질

yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DK4800000
ridadr: UN 2811 6.1/PG 3
HS 번호: 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
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도2,5-Dimethyl-1,4-benzoquinone may be used in a key step involved in the total synthesis of ()-cyathin A3.

일반 설명2,5-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.