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7579-36-4

Basic Information
CAS No.: 7579-36-4
Name: Dibenzyl oxalate
Article Data: 22
Molecular Structure:
Molecular Structure of 7579-36-4 (Dibenzyl oxalate)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 52.60000
LogP: 2.47320
Synthetic route
79-37-8

oxalyl dichloride

100-51-6

benzyl alcohol

7579-36-4

dibenzyl oxalate

Conditions
ConditionsYield
In chloroform at 20℃; for 2h;79%
In toluene Heating;57%
144-62-7

oxalic acid

benzyldimethyl-2-hydroxyethyl-ammonium chloride

7579-36-4

dibenzyl oxalate

Conditions
ConditionsYield
With urea at 140℃; for 2h; Green chemistry;79%
553-90-2

Dimethyl oxalate

100-44-7

benzyl chloride

7579-36-4

dibenzyl oxalate

Conditions
ConditionsYield
With sodium hydroxide; tributyl-amine at 150℃;
95-92-1

oxalic acid diethyl ester

100-51-6

benzyl alcohol

7579-36-4

dibenzyl oxalate

3155-16-6

diphenyl oxalate

100-51-6

benzyl alcohol

7579-36-4

dibenzyl oxalate

144-62-7

oxalic acid

100-51-6

benzyl alcohol

7579-36-4

dibenzyl oxalate

583-52-8

potassium oxalate

100-44-7

benzyl chloride

A

7579-36-4

dibenzyl oxalate

B

103-50-4

dibenzyl ether

C

polybenzyl

polybenzyl

Conditions
ConditionsYield
at 200 - 250℃;
100-44-7

benzyl chloride

silver oxalate

silver oxalate

7579-36-4

dibenzyl oxalate

95-92-1

oxalic acid diethyl ester

sodium benzylate

sodium benzylate

7579-36-4

dibenzyl oxalate

Conditions
ConditionsYield
With benzyl alcohol
79-37-8

oxalyl dichloride

100-51-6

benzyl alcohol

A

7579-36-4

dibenzyl oxalate

B

35249-73-1

benzyl chlorooxalate

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Specification

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