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5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid

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Name

5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid

EINECS 207-891-7
CAS No. 499-78-5 Density 1.819 g/cm3
PSA 87.74000 LogP 0.04360
Solubility 5.1g/L(25 oC) Melting Point 284-294 °C
Formula C6H4O5 Boiling Point 420.7 °C at 760 mmHg
Molecular Weight 156.095 Flash Point 187.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 499-78-5 (5-hydroxy-4-oxo-4H-pyran-2-carboxylic acid) Hazard Symbols HarmfulXn
Synonyms

2-Carboxy-5-hydroxy-4-pyrone;Comenic acid;

Article Data 22

5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid Specification

The 4H-Pyran-2-carboxylicacid, 5-hydroxy-4-oxo-, with the CAS registry number 499-78-5 and EINECS registry number 207-891-7, has the systematic name of 5-hydroxy-4-oxo-4H-pyran-2-carboxylic acid. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C6H4O5. What's more, it is harmful if swallowed.

The characteristics of 4H-Pyran-2-carboxylicacid, 5-hydroxy-4-oxo- are as followings: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.31; (4)ACD/LogD (pH 7.4): -4.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 31.69 cm3; (15)Molar Volume: 85.8 cm3; (16)Polarizability: 12.5×10-24cm3; (17)Surface Tension: 102.6 dyne/cm; (18)Density: 1.819 g/cm3; (19)Flash Point: 187.7 °C; (20)Enthalpy of Vaporization: 77.92 kJ/mol; (21)Boiling Point: 420.7 °C at 760 mmHg; (22)Vapour Pressure: 7.71E-09 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1\C=C(/O/C=C1/O)C(=O)O
(2)InChI: InChI=1/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)
(3)InChIKey: UUUICOMMFFTCHS-UHFFFAOYAV

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