Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- |
EINECS | N/A |
CAS No. | 149490-78-8 | Density | 1.39 g/cm3 |
PSA | 34.89000 | LogP | 3.30870 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H13BrN2O | Boiling Point | 478.6 °C at 760 mmHg |
Molecular Weight | 293.163 | Flash Point | 243.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-(4-Bromophenyl)-4-imidazol-1-ylbutan-1-one;1-(4-Bromophenyl)-4-(1H-imidazol-1-yl)butan-1-one; |
Article Data | 2 |
The 1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)-, with the CAS registry number 149490-78-8, is also known as 1-(4-Bromophenyl)-4-(1H-imidazol-1-yl)butan-1-one. This chemical's molecular formula is C13H13BrN2O and molecular weight is 293.16. What's more, its IUPAC name is 1-(4-bromophenyl)-4-imidazol-1-ylbutan-1-one.
Physical properties of 1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 34; (7)ACD/KOC (pH 5.5): 21; (8)ACD/KOC (pH 7.4): 397; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 72.777 cm3; (15)Molar Volume: 210.233 cm3; (16)Polarizability: 28.851×10-24cm3; (17)Surface Tension: 46.767 dyne/cm; (18)Density: 1.394 g/cm3; (19)Flash Point: 243.234 °C; (20)Enthalpy of Vaporization: 74.271 kJ/mol; (21)Boiling Point: 478.576 °C at 760 mmHg.
Preparation of 1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)-: this chemical can be prepared by 1H-imidazole and 1-(4-bromo-phenyl)-4-chloro-butan-1-one at the temperature of 95 - 100 °C. This reaction will need solvent dimethylformamide with the reaction time of 48 hours. The yield is about 50%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CCCN2C=CN=C2)Br
(2)InChI: InChI=1S/C13H13BrN2O/c14-12-5-3-11(4-6-12)13(17)2-1-8-16-9-7-15-10-16/h3-7,9-10H,1-2,8H2
(3)InChIKey: JYNSQBPZCFNNGF-UHFFFAOYSA-N