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Basic Information
CAS No.: 57-04-5
Name: 1-hydroxy-3-(phosphonooxy)acetone
Article Data: 63
Molecular Structure:
Molecular Structure of 57-04-5 (1-hydroxy-3-(phosphonooxy)acetone)
Formula: C3H7O6P
Molecular Weight: 170.059
Synonyms: 2-Propanone,1,3-dihydroxy-, mono(dihydrogen phosphate) (8CI);2-Propanone, 1,3-dihydroxy-,phosphate (6CI);Phosphoric acid, ester with 1,3-dihydroxy-2-propanone (6CI);1,3-Dihydroxy-2-propanone phosphate;1,3-Dihydroxyacetone 1-phosphate;DHAP;Dihydroxyacetone 3-phosphate;Dihydroxyacetone monophosphate;Dihydroxyacetonephosphate;Dioxyacetone phosphate;Glycerone phosphate;Phosphodioxyacetone;3-Hydroxy-2-oxopropyl dihydrogen phosphate;1-Hydroxy-3-(phosphonooxy)acetone;
EINECS: 200-308-7
Density: 1.732 g/cm3
Boiling Point: 409.066 °C at 760 mmHg
Flash Point: 201.196 °C
Solubility: 22.1 mg/mL [Predicted by ALOGPS]
PSA: 113.87000
LogP: -1.34290
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Specification

The 2-Propanone,1-hydroxy-3-(phosphonooxy)-, with the CAS registry number 57-04-5, is also known as 1-Hydroxy-3-(phosphonooxy)acetone. Its EINECS number is 200-308-7. This chemical's molecular formula is C3H7O6P and molecular weight is 170.06. What's more, its systematic name is 3-Hydroxy-2-oxopropyl dihydrogen phosphate.

Physical properties of 2-Propanone,1-hydroxy-3-(phosphonooxy)- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 113.87 Å2; (10)Index of Refraction: 1.507; (11)Molar Refractivity: 29.201 cm3; (12)Molar Volume: 98.203 cm3; (13)Polarizability: 11.576×10-24 cm3; (14)Surface Tension: 85.411 dyne/cm; (15)Density: 1.732 g/cm3; (16)Flash Point: 201.196 °C; (17)Enthalpy of Vaporization: 76.401 kJ/mol; (18)Boiling Point: 409.066 °C at 760 mmHg.

Preparation: this chemical can be prepared by 1,3-dihydroxy-propan-2-one at the room temperature. This reaction will need reagents POCl3, Pyridine and solvent acetonitrile with the reaction time of 20 min. The yield is about 60%.

2-Propanone,1-hydroxy-3-(phosphonooxy)- can be prepared by 1,3-dihydroxy-propan-2-one at the room temperature

Uses of 2-Propanone,1-hydroxy-3-(phosphonooxy)-: it can be used to produce O1,O6-diphosphono-D-fructose at the room temperature. It will need reagents co-immobilized triosephosphate isomerase (TPI), aldolase and solvent H2O with the reaction time of 1 day. The yield is about 90%.

2-Propanone,1-hydroxy-3-(phosphonooxy)- can be used to produce O1,O6-diphosphono-D-fructose at the room temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)COP(=O)(O)O)O
(2)InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
(3)InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N