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| CAS No.: | 3669-41-8 |
|---|---|
| Name: | 2',4'-Dihydroxy-2-phenylacetophenone |
| Molecular Structure: | |
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| Formula: | C14H12O3 |
| Molecular Weight: | 228.247 |
| Synonyms: | Acetophenone,2',4'-dihydroxy-2-phenyl- (6CI,7CI,8CI);1-(2,4-Dihydroxyphenyl)-2-phenylethanone;2,4-Dihydroxydeoxybenzoin;2,4-Dihydroxydesoxybenzoin;2,4-Dihydroxyphenyl benzyl ketone;4-(Phenylacetyl)resorcinol;Benzyl2,4-dihydroxyphenyl ketone;NSC 105542;w-Phenylresacetophenone; |
| Density: | 1.278 g/cm3 |
| Melting Point: | 112-116 °C(lit.) |
| Boiling Point: | 429.8 °C at 760 mmHg |
| Flash Point: | 227.9 °C |
| Solubility: | Soluble in chloroform and methanol |
| Appearance: | off-white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 57.53000 |
| LogP: | 2.52320 |
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Specification
The Ethanone,1-(2,4-dihydroxyphenyl)-2-phenyl-, with CAS registry number 3669-41-8, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of 1-(2,4-dihydroxyphenyl)-2-phenylethanone. This chemical is a kind of off-white crystalline powder. And it should be stored in a cool, dry place.
Physical properties of Ethanone,1-(2,4-dihydroxyphenyl)-2-phenyl-: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.01; (5)ACD/BCF (pH 5.5): 173.17; (6)ACD/BCF (pH 7.4): 99.49; (7)ACD/KOC (pH 5.5): 1389.17; (8)ACD/KOC (pH 7.4): 798.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 64.53 cm3; (15)Molar Volume: 178.5 cm3; (16)Polarizability: 25.58×10-24cm3; (17)Surface Tension: 58.9 dyne/cm; (18)Enthalpy of Vaporization: 71.17 kJ/mol; (19)Vapour Pressure: 5.41E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetyl chloride and benzene-1,3-diol. This reaction will need reagent AlCl3 and solvent CH2Cl2. The reaction time is 4 hour(s) with reaction temperature of 60 - 70 ℃. The yield is about 70%.
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Uses of Ethanone,1-(2,4-dihydroxyphenyl)-2-phenyl-: it can be used to produce 7-hydroxy-3-phenyl-chromen-4-one. This reaction will need reagent methanesulphonyl chloride and solvent dimethylformamide. The reaction time is 1 hour(s) with reaction temperature of 60 - 70 ℃. The yield is about 93%.
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When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(2,4-dihydroxyphenyl)-2-phenyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1O)Cc2ccccc2
(2)InChI: InChI=1/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
(3)InChIKey: VFQKAJVKZKHVPD-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
(5)Std. InChIKey: VFQKAJVKZKHVPD-UHFFFAOYSA-N