PHENYLGLYOXAL MONOHYDRATE

The Benzeneacetaldehyde, α-oxo-, hydrate (1:1) is an organic compound with the formula C₈H₈O₃. The systematic name of this chemical is oxo(phenyl)acetaldehyde hydrate (1:1). With the CAS registry number 78146-52-8, it is also named as Phenylglyoxal Monohydrate.

Physical properties about Benzeneacetaldehyde, α-oxo-, hydrate (1:1) are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 14; (4)ACD/KOC (pH 7.4): 14; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 34.14 Å²; (9)Flash Point: 131.2 °C; (10)Enthalpy of Vaporization: 56.27 kJ/mol; (11)Boiling Point: 293.2 °C at 760 mmHg; (12)Vapour Pressure: 0.000795 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methylsulfanyl-1-phenyl-ethanone. This reaction will need reagent CuCl₂-CuO, H₂O and solvent acetone. The reaction time is 30 min with reaction temperature of 35 °C. The yield is about 63%.

Uses of Benzeneacetaldehyde, α-oxo-, hydrate (1:1): it can be used to produce 2-hydroxy-1-phenyl-pent-4-en-1-one at ambient temperature. It will need reagent Sc(OTf)₃ and solvent nitromethane, H₂O with reaction time of 30 min. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: O.O=C(C=O)c1ccccc1
(2)InChI: InChI=1/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
(3)InChIKey: YQBLQKZERMAVDO-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
(5)Std. InChIKey: YQBLQKZERMAVDO-UHFFFAOYSA-N