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| CAS No.: | 16636-62-7 |
|---|---|
| Name: | O-HYDROXYBENZOYLACETONE |
| Molecular Structure: | |
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| Formula: | C10H10O3 |
| Molecular Weight: | 178.188 |
| Synonyms: | 1,3-Butanedione,1-(o-hydroxyphenyl)- (8CI);1-(2-Hydroxyphenyl)-1,3-butanedione;1-(2'-Hydroxyphenyl)-1,3-butanedione;1-(o-Hydroxyphenyl)butane-1,3-dione;2-Acetyl-2'-hydroxyacetophenone;2-Hydroxybenzoylacetone;Salicyloylacetone;o-Acetoacetylphenol;o-Hydroxybenzoylacetone; |
| Density: | 1.191 g/cm3 |
| Melting Point: | 102℃ (ligroine ethanol ) |
| Boiling Point: | 295.1 °C at 760 mmHg |
| Flash Point: | 146.5 °C |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | 36/37/38; |
| Safety: | 26-36/37/39 |
| PSA: | 54.37000 |
| LogP: | 1.55400 |
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Specification
The 1,3-Butanedione,1-(2-hydroxyphenyl)-, with the CAS registry number 16636-62-7, is also known as o-Hydroxybenzoylacetone. This chemical's molecular formula is C10H10O3 and molecular weight is 178.18. What's more, its systematic name is 1-(2-Hydroxyphenyl)butane-1,3-dione.
Physical properties of 1,3-Butanedione,1-(2-hydroxyphenyl)- are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 81.48; (6)ACD/BCF (pH 7.4): 69.66; (7)ACD/KOC (pH 5.5): 811.48; (8)ACD/KOC (pH 7.4): 693.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 47.45 cm3; (15)Molar Volume: 149.5 cm3; (16)Polarizability: 18.81×10-24 cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 55.62 kJ/mol; (21)Boiling Point: 295.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000884 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(2-hydroxy-phenyl)-ethanone and acetic acid ethyl ester by heating. This reaction will need reagent Na. The yield is about 68%.
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Uses of 1,3-Butanedione,1-(2-hydroxyphenyl)-: it can be used to produce 2-methyl-chromen-4-one at the temperature of 20 °C. It will need reagent morpholine and solvent ethanol with the reaction time of 2 hours. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)C1=CC=CC=C1O
(2)InChI: InChI=1S/C10H10O3/c1-7(11)6-10(13)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3
(3)InChIKey: FAIACLOKYTYHSR-UHFFFAOYSA-N