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| Name |
Ethanone,2,2-dihydroxy-1-[4-(4-morpholinyl)phenyl]- |
EINECS | 604-604-1 |
| CAS No. | 852633-82-0 | Density | 1.320±0.06 g/cm3(Predicted) |
| PSA | 55.84000 | LogP | 0.90550 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H15NO4 | Boiling Point | 462.7 °C at 760 mmHg |
| Molecular Weight | 237.255 | Flash Point | 233.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
4-Morpholinophenylglyoxal hydrate;[4-(Morpholin-4-yl)phenyl](oxo)acetaldehyde hydrate (1:1);Benzeneacetaldehyde, 4-(4-morpholinyl)-α-oxo-, hydrate (1:1); |
Ethanone,2,2-dihydroxy-1-[4-(4-morpholinyl)phenyl]- Specification
The systematic name of Ethanone,2,2-dihydroxy-1-[4-(4-morpholinyl)phenyl]- is [4-(morpholin-4-yl)phenyl](oxo)acetaldehyde hydrate (1:1). With the CAS registry number 852633-82-0, it is also named as 4-Morpholinophenylglyoxal hydrate. In addition, its molecular formula is C12H15NO4 and its molecular weight is 237.25.
The other characteristics of Ethanone,2,2-dihydroxy-1-[4-(4-morpholinyl)phenyl]- can be summarized as: (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): 5; (5)ACD/KOC (pH 7.4): 5; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 55.84 Å2; (10)Flash Point: 233.6 °C; (11)Enthalpy of Vaporization: 76.26 kJ/mol; (12)Boiling Point: 462.7 °C at 760 mmHg; (13)Vapour Pressure: 2.34E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=CC(=O)c1ccc(cc1)N2CCOCC2.O
(2)InChI: InChI=1/C12H13NO3.H2O/c14-9-12(15)10-1-3-11(4-2-10)13-5-7-16-8-6-13;/h1-4,9H,5-8H2;1H2
(3)InChIKey: ZMIBVEQMLLIBKQ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H13NO3.H2O/c14-9-12(15)10-1-3-11(4-2-10)13-5-7-16-8-6-13;/h1-4,9H,5-8H2;1H2
(5)Std. InChIKey: ZMIBVEQMLLIBKQ-UHFFFAOYSA-N
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