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CAS No.: | 1198-66-9 |
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Name: | 3',5'-Dimethyl-2'-hydroxyacetophenone |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C10H12O2 |
Molecular Weight: | 164.204 |
Synonyms: | Acetophenone,2'-hydroxy-3',5'-dimethyl- (6CI,7CI,8CI);1-(2-Hydroxy-3,5-dimethylphenyl)ethanone;2-Acetyl-4,6-dimethylphenol;2'-Hydroxy-3',5'-dimethylacetophenone;3',5'-Dimethyl-2'-hydroxyacetophenone;6-Acetyl-2,4-dimethylphenol; |
Density: | 1.08 g/cm3 |
Melting Point: | 55°C |
Boiling Point: | 261.6 °C at 760 mmHg |
Flash Point: | 108.5 °C |
PSA: | 37.30000 |
LogP: | 2.21160 |
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The Ethanone,1-(2-hydroxy-3,5-dimethylphenyl)-, with the CAS registry number 1198-66-9, is also known as 2'-Hydroxy-3',5'-dimethylacetophenone. This chemical's molecular formula is C10H12O2 and molecular weight is 164.2. What's more, its IUPAC name and systematic name are the same which is called 1-(2-Hydroxy-3,5-dimethylphenyl)ethanone.
Physical properties about Ethanone,1-(2-hydroxy-3,5-dimethylphenyl)-: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.66; (6)ACD/BCF (pH 7.4): 91.63; (7)ACD/KOC (pH 5.5): 883.39; (8)ACD/KOC (pH 7.4): 883.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 47.81 cm3; (15)Molar Volume: 151.9 cm3; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 1.08 g/cm3; (18)Flash Point: 108.5 °C; (19)Enthalpy of Vaporization: 51.95 kJ/mol; (20)Boiling Point: 261.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00704 mmHg at 25 °C.
Preparation of Ethanone,1-(2-hydroxy-3,5-dimethylphenyl)-: it can be obtained by acetic Acid-(2,4-dimethyl-phenyl ester). The reaction occurs with reagent potassium carbonate and solvent hexane at temperature of 25°C for 12 hours. The yield is 90%.
Uses of Ethanone,1-(2-hydroxy-3,5-dimethylphenyl)-: it is used to produce other chemicals. For example, it can react with bromomethyl-benzene to get 1-(2-Benzyloxy-3,5-dimethyl-phenyl)-ethanone. The reaction occurs with reagent KH and dimethylformamide at ambient temperature of 0 - 5°C for 12 hours. The yield is 85%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(cc(c1O)C)C)C
(2) InChI: InChI=1/C10H12O2/c1-6-4-7(2)10(12)9(5-6)8(3)11/h4-5,12H,1-3H3
(3) InChIKey: KBXDUOVVDZNQDY-UHFFFAOYAE