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28294-48-6

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Basic Information
CAS No.: 28294-48-6
Name: 4-(2-Bromoacetyl)-2,6-dimethoxyphenyl acetate
Article Data: 6
Molecular Structure:
Molecular Structure of 28294-48-6 (4-(2-Bromoacetyl)-2,6-dimethoxyphenyl acetate)
Formula: C12H13BrO5
Molecular Weight: 317.136
Synonyms: Acetophenone,2-bromo-4'-hydroxy-3',5'-dimethoxy-, acetate (8CI);4-(Bromoacetyl)-2,6-dimethoxyphenyl acetate;4-Acetoxy-3,5-dimethoxy-a-bromoacetophenone;4-Acetoxy-a-bromo-3,5-dimethoxyacetophenone;w-Bromo-4-acetoxy-3,5-dimethoxyacetophenone;
Density: 1.442 g/cm3
Melting Point: 126-127 °C
Boiling Point: 349 °C at 760 mmHg
Flash Point: 164.9 °C
PSA: 61.83000
LogP: 2.20670
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Specification

The 4-(2-Bromoacetyl)-2,6-dimethoxyphenyl acetate is an organic compound with the formula C12H13BrO5. The systematic name of this chemical is ethanone, 1-[4-(acetyloxy)-3,5-dimethoxyphenyl]-2-bromo-. With the CAS registry number 28294-48-6, it is also named as 4-(Bromoacetyl)-2,6-dimethoxyphenyl acetate.

Physical properties about 4-(2-Bromoacetyl)-2,6-dimethoxyphenyl acetate are: (1)ACD/LogP: 1.87; (2)ACD/LogD (pH 5.5): 1.86; (3)ACD/LogD (pH 7.4): 1.86; (4)ACD/BCF (pH 5.5): 15.4; (5)ACD/BCF (pH 7.4): 15.4; (6)ACD/KOC (pH 5.5): 246.35; (7)ACD/KOC (pH 7.4): 246.35; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 61.83 Å2; (11)Index of Refraction: 1.537; (12)Molar Refractivity: 68.71 cm3; (13)Molar Volume: 219.7 cm3; (14)Polarizability: 27.23×10-24cm3; (15)Surface Tension: 41.9 dyne/cm; (16)Density: 1.442 g/cm3; (17)Flash Point: 164.9 °C; (18)Enthalpy of Vaporization: 59.35 kJ/mol; (19)Boiling Point: 349 °C at 760 mmHg; (20)Vapour Pressure: 4.84E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)Oc1c(cc(cc1OC)C(=O)CBr)OC
(2)InChI: InChI=1/C12H13BrO5/c1-7(14)18-12-10(16-2)4-8(9(15)6-13)5-11(12)17-3/h4-5H,6H2,1-3H3
(3)InChIKey: DQLCIZRXDSMYEF-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C12H13BrO5/c1-7(14)18-12-10(16-2)4-8(9(15)6-13)5-11(12)17-3/h4-5H,6H2,1-3H3
(5)Std. InChIKey: DQLCIZRXDSMYEF-UHFFFAOYSA-N