2-tert-Butyl-p-benzochinon

TBQ · tert-butylquinone · 2-TERT-BUTYLQUINONE · 2-TERT-BUTYL-P-QUINONE · 2-tert-butyl-4-quinone · tert-butylbenzoquinone · 2-TERT-BUTYL-1,4-QUINONE · TERT.-BUTYL-PARA-QUINONE

https://huagongshe.com/de/chemical/19211

Molekülstruktur von 2-tert-Butyl-p-benzochinon

Identifikatoren & physikalische Daten

CAS No.	3602-55-9
Summenformel	C10H12O2
Durchschnittliche Molmasse	164,2 g/mol
Monoisotopische Masse	164,08372962 g/mol
SMILES	CC(C)(C)C1=CC(=O)C=CC1=O
InChIKey	NCCTVAJNFXYWTM-UHFFFAOYSA-N
PubChem CID	19211
ChEMBL	CHEMBL2252966
EC No.	222-757-8
DTXSID	DTXSID70189593
Lokaler Name	2-tert-Butyl-p-benzochinon

Chemische & physikalische Eigenschaften

XLogP	2
Polarare Oberfläche (TPSA)	34,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	12
Formalladung	0
Komplexität	287
SpringerMaterials Properties	Chemical shift
Schmelzpunkt	54-58 °C(lit.)
Siedepunkt	227.8±15.0 °C(Predicted)
Dichte	1.092±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Chloroform, Methanol (Slightly)
Aggregatzustand	Solid
Farbe	Dark Yellow
InChI	InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKey	NCCTVAJNFXYWTM-UHFFFAOYSA-N
SMILES	C1(=O)C=CC(=O)C=C1C(C)(C)C
CAS Datenbank	3602-55-9(CAS DataBase Reference)
NIST chemische Informationen	2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-(3602-55-9)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (24.1%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Weitere Sicherheitsinformationen	Evaluation - Butylated hydroxyanisole and related antioxidants
Hazard Classes and Categories	Acute Tox. 3 (24.1%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29146990
RTECS-Nr.	DK3790000
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Eye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

2-tert-Butyl-1,4-benzoquinone may be used in the synthesis of azatrioxa[8]circulene.