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CAS No.: | 7579-36-4 |
---|---|
Name: | Dibenzyl oxalate |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C16H14O4 |
Molecular Weight: | 270.285 |
Synonyms: | Ethanedioicacid, bis(phenylmethyl) ester (9CI);Oxalic acid, dibenzyl ester (7CI,8CI);Benzyl oxalate;Dibenzyl oxalate;HS 2046;NSC 52550; |
EINECS: | 411-720-3 |
Density: | 1.212g/cm3 |
Melting Point: | 80-82 °C(lit.) |
Boiling Point: | 365.1 °C at 760 mmHg |
Flash Point: | 188.8 °C |
Appearance: | White flaked crystalline solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 52.60000 |
LogP: | 2.47320 |
Conditions | Yield |
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In chloroform at 20℃; for 2h; | 79% |
In toluene Heating; | 57% |
Conditions | Yield |
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With urea at 140℃; for 2h; Green chemistry; | 79% |
Conditions | Yield |
---|---|
With sodium hydroxide; tributyl-amine at 150℃; |
Conditions | Yield |
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at 200 - 250℃; |
Conditions | Yield |
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With benzyl alcohol |
oxalyl dichloride
benzyl alcohol
A
dibenzyl oxalate
B
benzyl chlorooxalate
The Ethanedioic acid,1,2-bis(phenylmethyl) ester, with CAS registry number 7579-36-4, belongs to the following product categories: (1)C12 to C63; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of ethanedioic acid diammoniate hydrate. This chemical is a kind of white flaked crystalline solid.
Physical properties of Ethanedioic acid,1,2-bis(phenylmethyl) ester: (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.7; (4)ACD/LogD (pH 7.4): -5.94; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.6 Å2; (13)Enthalpy of Vaporization: 67.15 kJ/mol; (14)Vapour Pressure: 2.51E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Ethanedioic acid,1,2-bis(phenylmethyl) ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(=O)O.O.N.N
(2)InChI: InChI=1/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2
(3)InChIKey: MSMNVXKYCPHLLN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2
(5)Std. InChIKey: MSMNVXKYCPHLLN-UHFFFAOYSA-N