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CAS No.: | 18523-22-3 |
---|---|
Name: | 3-Bromophenacyl bromide |
Article Data: | 63 |
Molecular Structure: | |
Formula: | C8H6Br2O |
Molecular Weight: | 277.943 |
Synonyms: | 2-Bromo-1-(3-bromophenyl)ethanone;3'-Bromophenacyl Bromide;2,3'-Dibromoacetophenone; |
Density: | 1.849 g/cm3 |
Melting Point: | 47-52 °C |
Boiling Point: | 305.856 °C at 760 mmHg |
Flash Point: | 111.496 °C |
Solubility: | Insoluble in water. |
Appearance: | light yellow crystalline powder |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39 |
Transport Information: | UN 3261 |
PSA: | 17.07000 |
LogP: | 3.02670 |
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The IUPAC name of 3-Bromophenacyl bromide is 2-bromo-1-(3-bromophenyl)ethanone. With the CAS registry number 18523-22-3, it is also named as 2,3'-Dibromoacetophenone. The product is light yellow crystalline powder, which should be stored in sealed containers in a cool, dry and ventilated place. In addition, its molecular formula is C8H6Br2O and molecular weight is 277.94.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 134.1; (6)ACD/BCF (pH 7.4): 134.1; (7)ACD/KOC (pH 5.5): 1159.93; (8)ACD/KOC (pH 7.4): 1159.93; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 51.7 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 20.49×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.848 g/cm3; (19)Flash Point: 111.5 °C; (20)Melting Point: 47-52 °C; (21)Enthalpy of Vaporization: 54.63 kJ/mol; (22)Boiling Point: 305.9 °C at 760 mmHg; (23)Vapour Pressure: 0.0008 mmHg at 25 °C.
Uses of 3-Bromophenacyl bromide: it can react with pyrimidin-2-ylamine to get 2-(3-bromo-phenyl)-imidazo[1,2-alpha]pyrimidine.
This reaction needs 1,2-dimethoxy-ethane by heating for 48 hours. The yield is 80 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC(=CC(=C1)Br)C(=O)CBr
(2)InChI: InChI=1S/C8H6Br2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
(3)InChIKey: MZBXSQBQPJWECM-UHFFFAOYSA-N