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| CAS No.: | 1451-82-7 |
|---|---|
| Name: | 2-bromo-4-methylpropiophenone |
| Article Data: | 44 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H11BrO |
| Molecular Weight: | 227.101 |
| Synonyms: | Propiophenone,2-bromo-4'-methyl- (6CI,7CI,8CI);2-Bromo-1-(4-methylphenyl)-1-propanone;2-Bromo-4'-methylpropiophenone;2-Bromo-p-methylpropiophenone;4-Methylphenyl1-bromoethyl ketone;a-Bromo-4-methylpropiophenone;a-Bromo-4'-methylpropiophenone; |
| EINECS: | 696-162-0 |
| Density: | 1.357 g/cm3 |
| Melting Point: | 75-77 °C |
| Boiling Point: | 273.205 °C at 760 mmHg |
| Flash Point: | 58.628 °C |
| Appearance: | Off-white solid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 17.07000 |
| LogP: | 2.96110 |
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Specification
The 2-Bromo-4'-methylpropiophenone is an organic compound with the formula C10H11BrO. The systematic name of this chemical is 2-bromo-1-(4-methylphenyl)propan-1-one. With the CAS registry number 1451-82-7, it is also named as 1-Propanone, 2-bromo-1-(4-methylphenyl)-. The molecular weight is 227.10.
The other characteristics of 2-Bromo-4'-methylpropiophenone can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.74; (6)ACD/BCF (pH 7.4): 111.74; (7)ACD/KOC (pH 5.5): 1017.94; (8)ACD/KOC (pH 7.4): 1017.94; (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: 1.551; (14)Molar Refractivity: 53.42 cm3; (15)Molar Volume: 167.3 cm3; (16)Polarizability: 21.18×10-24 cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.357 g/cm3; (19)Flash Point: 58.6 °C; (20)Enthalpy of Vaporization: 51.15 kJ/mol; (21)Boiling Point: 273.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00581 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(c1ccccc1)C(Br)(C)C
2. InChI: InChI=1/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
3. InChIKey: QMOSZSHTSOWPRX-UHFFFAOYAN
4. Std. InChI: InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
5. Std. InChIKey: QMOSZSHTSOWPRX-UHFFFAOYSA-N