1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- supplier

Name
1-(4-BROMOPHENYL)-4-1H-IMIDAZOL-1-YL-BUTANONE
EINECS
CAS No. 149490-78-8
Article Data2
CAS DataBase
Density 1.39 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₃BrN₂O
Boiling Point 478.6 °C at 760 mmHg
Molecular Weight 293.163
Flash Point 243.2 °C
Transport Information
Appearance
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;
PSA 34.89000
LogP 3.30870

1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- Specification

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%.

1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- can be prepared by 1H-imidazole and 1-(4-bromo-phenyl)-4-chloro-butan-1-one at the temperature of 95 - 100 °C

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

Product Name

1-(4-BROMOPHENYL)-4-1H-IMIDAZOL-1-YL-BUTANONE

1-Butanone,1-(4-bromophenyl)-4-(1H-imidazol-1-yl)- Specification

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