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4595-64-6

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Basic Information
CAS No.: 4595-64-6
Name: 5-Bromo-4-butylpyrimidine
Molecular Structure:
Molecular Structure of 4595-64-6 (5-Bromo-4-butylpyrimidine)
Formula: C8H11BrN2
Molecular Weight: 215.09
Synonyms: 5-Bromo-4-butylpyrimidine;pyrimidine, 5-bromo-4-butyl-;
Density: 1.362g/cm3
Boiling Point: 268.2 °C at 760 mmHg
Flash Point: 116 °C
Hazard Symbols: IrritantXi
PSA: 25.78000
LogP: 2.58170
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Specification

The 5-Bromo-4-butylpyrimidine, with cas registry number 4595-64-6, belongs to the following product categories: (1)blocks; (2)Bromides. It has the systematic name of 5-bromo-4-butyl-pyrimidine. Besides this, it is also called pyrimidine, 5-bromo-4-butyl-.

Physical properties about this chemical are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 25.78 Å2; (9)Index of Refraction: 1.532; (10)Molar Refractivity: 48.94 cm3; (11)Molar Volume: 157.8 cm3; (12)Polarizability: 19.4×10-24cm3; (13)Surface Tension: 42.1 dyne/cm; (14)Enthalpy of Vaporization: 48.59 kJ/mol; (15)Vapour Pressure: 0.0129 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCCCc1c(cncn1)Br
(2)InChI: InChI=1/C8H11BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h5-6H,2-4H2,1H3
(3)InChIKey: LLPITUMEHNOXPJ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H11BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h5-6H,2-4H2,1H3
(5)Std. InChIKey: LLPITUMEHNOXPJ-UHFFFAOYSA-N