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| CAS No.: | 499-78-5 |
|---|---|
| Name: | 5-hydroxy-4-oxo-4H-pyran-2-carboxylic acid |
| Article Data: | 22 |
| Molecular Structure: | |
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|
|
| Formula: | C6H4O5 |
| Molecular Weight: | 156.095 |
| Synonyms: | 2-Carboxy-5-hydroxy-4-pyrone;Comenic acid; |
| EINECS: | 207-891-7 |
| Density: | 1.819 g/cm3 |
| Melting Point: | 284-294 °C |
| Boiling Point: | 420.7 °C at 760 mmHg |
| Flash Point: | 187.7 °C |
| Solubility: | 5.1g/L(25 oC) |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 87.74000 |
| LogP: | 0.04360 |
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- Total:20 Page 1 of 1 1
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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