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442531-33-1

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Basic Information
CAS No.: 442531-33-1
Name: 7-Bromo-2-(chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
Molecular Structure:
Molecular Structure of 442531-33-1 (7-Bromo-2-(chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)
Formula: C9H6BrClN2O
Molecular Weight: 273.51
Synonyms: 4H-pyrido[1,2-a]pyrimidin-4-one, 7-bromo-2-(chloromethyl)-;7-Bromo-2-chloromethyl-pyrido[1,2-a]pyrimidin-4-one;
Density: 1.76 g/cm3
Melting Point: 175℃
Boiling Point: 322.8 °C at 760 mmHg
Flash Point: 149 °C
PSA: 34.37000
LogP: 2.19580
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Specification

The 7-Bromo-2-(chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, with the CAS registry number 442531-33-1, is also called 4H-pyrido[1,2-a]pyrimidin-4-one, 7-bromo-2-(chloromethyl)-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H6BrClN2O.

The characteristics of 7-Bromo-2-(chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one are as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 32.67 Å2; (7)Index of Refraction: 1.684; (8)Molar Refractivity: 58.94 cm3; (9)Molar Volume: 155 cm3; (10)Polarizability: 23.36×10-24cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.76 g/cm3; (13)Flash Point: 149 °C; (14)Enthalpy of Vaporization: 56.47 kJ/mol; (15)Boiling Point: 322.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000273 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC=2\C=C/C1=N/C(=C\C(=O)N1C=2)CCl
(2)InChI: InChI=1/C9H6BrClN2O/c10-6-1-2-8-12-7(4-11)3-9(14)13(8)5-6/h1-3,5H,4H2
(3)InChIKey: HKULCEKJGGNDSO-UHFFFAOYAU