CAS No.53342-27-1,Ethanone,1-(2-pyrimidinyl)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53342-27-1
Name:	Ethanone,1-(2-pyrimidinyl)-
Article Data:	11

Formula:	C₆H₆N₂O
Molecular Weight:	122.126
Synonyms:	1-(2-Pyrimidinyl)ethanone;2-Acetylpyrimidine;Methyl 2-pyrimidyl ketone;
Density:	1.136g/cm³
Melting Point:	52℃
Boiling Point:	254.419 °C at 760 mmHg
Flash Point:	1111.335 °C
PSA:	42.85000
LogP:	0.67920

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Specification

The Ethanone,1-(2-pyrimidinyl)-, with CAS registry number 53342-27-1, belongs to the following product categories: (1)Acetylgroup; (2)Pyrimidine; (3)Pyrazines, Pyrimidines & Pyridazines. It has the systematic name of 1-(pyrimidin-2-yl)ethanone. And the chemical formula of this chemical is C₆H₆N₂O.

Physical properties of Ethanone,1-(2-pyrimidinyl)-: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31; (8)ACD/KOC (pH 7.4): 31; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.85 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 32.463 cm³; (15)Molar Volume: 107.411 cm³; (16)Polarizability: 12.869×10^-24cm³; (17)Surface Tension: 46.676 dyne/cm; (18)Density: 1.137 g/cm³; (19)Flash Point: 111.335 °C; (20)Enthalpy of Vaporization: 49.185 kJ/mol; (21)Boiling Point: 254.419 °C at 760 mmHg; (22)Vapour Pressure: 0.017 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1ncccn1
(2)InChI: InChI=1/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3
(3)InChIKey: SPZUXKZZYDALEY-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3
(5)Std. InChIKey: SPZUXKZZYDALEY-UHFFFAOYSA-N