CAS No.50700-49-7,N-ACETYL-4-BENZOQUINONE IMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50700-49-7
Name:	N-ACETYL-4-BENZOQUINONE IMINE
Article Data:	28

Formula:	C₈H₇NO₂
Molecular Weight:	149.149
Synonyms:	Acetamide,N-(4-oxo-2,5-cyclohexadien-1-ylidene)- (9CI);Acetimidoquinone;N-Acetyl-1,4-benzoquinonimine;N-Acetyl-p-benzoquinonimine;NAPQI;
Density:	1.13 g/cm³
Melting Point:	74-75 ºC
Boiling Point:	255.6 ºC at 760 mmHg
Flash Point:	101.6 ºC
Appearance:	Yellow Crystalline Solid
PSA:	46.50000
LogP:	0.66900

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Specification

The 2,5-Cyclohexadien-1-one,4-(acetylimino)-, with the CAS registry number 50700-49-7, is also known as Acetimidoquinone. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₈H₇NO₂ and molecular weight is 149.15. What's more, its IUPAC name is N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Physical properties of 2,5-Cyclohexadien-1-one,4-(acetylimino)- are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.14; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 38.18; (8)ACD/KOC (pH 7.4): 38.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.5 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 41.43 cm³; (15)Molar Volume: 131.1 cm³; (16)Polarizability: 16.42×10^-24cm³; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 101.6 °C; (20)Enthalpy of Vaporization: 49.31 kJ/mol; (21)Boiling Point: 255.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25°C.

Preparation of 2,5-Cyclohexadien-1-one,4-(acetylimino)-: this chemical can be prepared by N-(4-hydroxy-phenyl)-acetamide at the temperature of 20 °C. This reaction will need reagent Ag₂O and solvent CHCl₃ with the reaction time of 1 hour. It's a reaction of oxidation.

2,5-Cyclohexadien-1-one,4-(acetylimino)- can be prepared by N-(4-hydroxy-phenyl)-acetamide at the temperature of 20 °C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)N=C1C=CC(=O)C=C1
(2)InChI: InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
(3)InChIKey: URNSECGXFRDEDC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	20mg/kg (20mg/kg)	BLOOD: CHANGE IN CLOTTING FACTORS	Journal of Medicinal Chemistry. Vol. 25, Pg. 885, 1982.