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| CAS No.: | 90-63-1 |
|---|---|
| Name: | 1-Hydroxy-1-phenylacetone |
| Article Data: | 103 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | 1-Hydroxy-1-phenylacetone;1-Hydroxy-1-phenylpropan-2-one;1-Hydroxy-2-oxo-1-phenylpropane;1-Phenyl-1-hydroxypropan-2-one;1-Phenyl-2-oxo-1-propanol;1-Phenylacetylcarbinol;NSC 404583;Phenylacetylcarbinol;a-Hydroxybenzyl methyl ketone; |
| EINECS: | 202-006-0 |
| Density: | 1.119 g/cm3 |
| Melting Point: | 123-124 °C |
| Boiling Point: | 253.3 °C at 760 mmHg |
| Flash Point: | 104.6 °C |
| PSA: | 37.30000 |
| LogP: | 1.30900 |
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Specification
The 1-Hydroxy-1-phenylacetone is an organic compound with the formula C9H10O2. The IUPAC name of this chemical is 1-hydroxy-1-phenylpropan-2-one. With the CAS registry number 90-63-1, it is also named as 1-Phenylacetylcarbinol. The molecular weight is 150.1745.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.35; (6)ACD/BCF (pH 7.4): 3.35; (7)ACD/KOC (pH 5.5): 82.77; (8)ACD/KOC (pH 7.4): 82.77; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 42 cm3; (14)Molar Volume: 134.1 cm3; (15)Polarizability: 16.65×10-24 cm3; (16)Surface Tension: 43.3 dyne/cm; (17)Enthalpy of Vaporization: 51.85 kJ/mol; (18)Vapour Pressure: 0.00955 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 4; (21)Exact Mass: 150.06808; (22)MonoIsotopic Mass: 150.06808; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 11; (25)Complexity: 137.
Preparation of 1-Hydroxy-1-phenylacetone: It can be obtained by methyllithium and (R)-(+)-Mandelic acid. This reaction needs solvent dimethyl ether at temperature of 0 °C. The yield is 45%.
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Uses of 1-Hydroxy-1-phenylacetone: It can react with methylamine to get (1R,2S)-2-methylamino-1-phenyl-propan-1-ol. This reaction needs reagent platiνm oxide, H2 and solvent methanol, butyl acetate at pressure of 2250.2. The reaction time is 60 min. The yield is 64%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(C(O)c1ccccc1)C
2. InChI:InChI=1/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3
3. InChIKey:ZBFFNPODXBJBPW-UHFFFAOYAN