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85929-94-8

Basic Information
CAS No.: 85929-94-8
Name: 2-tert-Butyl-5-bromopyrimidine
Molecular Structure:
Molecular Structure of 85929-94-8 (2-tert-Butyl-5-bromopyrimidine)
Formula: C8H11BrN2
Molecular Weight: 215.093
Synonyms: 2-(1,1-Dimethylethyl)-5-bromopyrimidine;2-tert-Butyl-5-bromopyrimidine;5-Bromo-2-(1,1-dimethylethyl)pyrimidine;5-Bromo-2-tert-butylpyrimidine;
Density: 1.354g/cm3
Melting Point: 53 °C
Boiling Point: 233.2 °C at 760 mmHg
Flash Point: 94.8 °C
PSA: 25.78000
LogP: 2.53660
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Specification

The Pyrimidine,5-bromo-2-(1,1-dimethylethyl)-, with CAS registry number 85929-94-8, has the systematic name of 5-bromo-2-tert-butylpyrimidine. Besides this, it is also called 2-tert-Butyl-5-bromopyrimidine. This chemical should be stored at the refrigerator. And the chemical formula of this chemical is C8H11BrN2.

Physical properties of Pyrimidine,5-bromo-2-(1,1-dimethylethyl)-: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.58; (6)ACD/BCF (pH 7.4): 26.58; (7)ACD/KOC (pH 5.5): 364.14; (8)ACD/KOC (pH 7.4): 364.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 48.51 cm3; (15)Molar Volume: 158.7 cm3; (16)Polarizability: 19.23×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.354 g/cm3; (19)Flash Point: 94.8 °C; (20)Enthalpy of Vaporization: 45.08 kJ/mol; (21)Boiling Point: 233.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0864 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cnc(nc1)C(C)(C)C
(2)InChI: InChI=1/C8H11BrN2/c1-8(2,3)7-10-4-6(9)5-11-7/h4-5H,1-3H3
(3)InChIKey: FAAQGONYZKWBKC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H11BrN2/c1-8(2,3)7-10-4-6(9)5-11-7/h4-5H,1-3H3
(5)Std. InChIKey: FAAQGONYZKWBKC-UHFFFAOYSA-N