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| CAS No.: | 1016-77-9 |
|---|---|
| Name: | 3-Bromobenzophenone |
| Article Data: | 50 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C13H9BrO |
| Molecular Weight: | 261.118 |
| Synonyms: | Benzophenone,3-bromo- (6CI,7CI,8CI);3-Bromobenzophenone;3-Bromobenzoylbenzene;m-Bromobenzophenone; |
| EINECS: | 213-808-5 |
| Density: | 1.421 g/cm3 |
| Melting Point: | 74-78 ºC |
| Boiling Point: | 355.4 ºC at 760 mmHg |
| Flash Point: | 87.3 ºC |
| Appearance: | Off-white crystalline |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 17.07000 |
| LogP: | 3.68010 |
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Specification
The 3-bromobenzophenone, with its CAS registry number 1016-77-9, has the IUPAC name of (3-bromophenyl)-phenylmethanone. For being a kind of off-white to beige-yellowish powder, its product categories are including Aromatic Benzophenones & Derivatives (substituted); C13 to C14; Carbonyl Compounds; Ketones.
The physical properties of this chemical are as below: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 843.46; (6)ACD/BCF (pH 7.4): 843.46; (7)ACD/KOC (pH 5.5): 4325.9; (8)ACD/KOC (pH 7.4): 4325.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 63.73 cm3; (15)Molar Volume: 183.7 cm3; (16)Polarizability: 25.26×10-24 cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.421 g/cm3; (19)Flash Point: 87.3 °C; (20)Enthalpy of Vaporization: 60.05 kJ/mol; (21)Boiling Point: 355.4 °C at 760 mmHg; (22)Vapour Pressure: 3.14E-05 mmHg at 25°C; (23)Exact Mass: 259.983678; (24)MonoIsotopic Mass: 259.983678; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 15; (27)Complexity: 221.
Use of this chemical: 3-bromobenzophenone could react with Potassium 2,4-Pentanedionate to produce 3-acetonyl benzophenone in the presence of catalytic agent of CuBr and solvent of dimethylformamide. In this reaction, the reaction time is 7.5 hour(s) and the reaction temperature is 100 - 120 ℃.
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Production method of this chemical: 3-bromo-benzoyl chloride could react with tetraphenylborate(1-); sodium to produce 3-bromo-benzophenone in the presence of Pd(PPh3)2 Cl2. In this reaction, the reagent is KF and the solvent is acetone. And this process requires 9 min in the condition of microwave irradiation (525 W).
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When you are dealing with this chemical, you should be careful. This chemical is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br
(2)InChI: InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
(3)InChIKey: XNUMUNIJQMSNNN-UHFFFAOYSA-N