Name: METHYL 3,5-DIBENZYLOXYBENZOATE
SKU: 58605-10-0

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Basic Information

Molecular Structure:
CAS No.:	58605-10-0
Name:	METHYL 3,5-DIBENZYLOXYBENZOATE
Article Data:	47

Formula:	C₂₂H₂₀O₄
Molecular Weight:	348.398
Synonyms:	Benzoicacid, 3,5-bis(benzyloxy)-, methyl ester (7CI);3,5-Dibenzyloxybenzoic acidmethyl ester;Methyl 3,5-bis(benzyloxy)benzoate;Methyl 3,5-dibenzyloxybenzoate;
Density:	1.174 g/cm³
Melting Point:	67 °C
Boiling Point:	506.2 °C at 760 mmHg
Flash Point:	221.6 °C
Appearance:	white powder or granules
Hazard Symbols:	C
Risk Codes:	R34
PSA:	44.76000
LogP:	4.63120

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Specification

The Benzoic acid,3,5-bis(phenylmethoxy)-, methyl ester is an organic compound with the formula C₂₂H₂₀O₄. The IUPAC name of this chemical is methyl 3,5-bis(phenylmethoxy)benzoate. With the CAS registry number 58605-10-0, it is also named as Methyl 3,5-dibenzyloxybenzoate.

Physical properties about Benzoic acid,3,5-bis(phenylmethoxy)-, methyl ester are: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.16; (4)ACD/LogD (pH 7.4): 5.16; (5)ACD/BCF (pH 5.5): 4918.91; (6)ACD/BCF (pH 7.4): 4918.91; (7)ACD/KOC (pH 5.5): 15283.85; (8)ACD/KOC (pH 7.4): 15283.85; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 44.76 Å²; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 100.35 cm³; (14)Molar Volume: 296.7 cm³; (15)Polarizability: 39.78×10^-24cm³; (16)Surface Tension: 45.2 dyne/cm; (17)Density: 1.174 g/cm³; (18)Flash Point: 221.6 °C; (19)Enthalpy of Vaporization: 77.61 kJ/mol; (20)Boiling Point: 506.2 °C at 760 mmHg; (21)Vapour Pressure: 2.26E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by bromomethyl-benzene and 3,5-dihydroxy-benzoic acid methyl ester. This reaction will need reagent K₂CO₃ and solvent acetone. The reaction time is 12 hours by heating. The yield is about 96%.

Uses of Benzoic acid,3,5-bis(phenylmethoxy)-, methyl ester: it can be used to produce 3,5-bis(phenylmethoxy)benzoic acid. It will need reagent KOH and solvent ethanol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3
(2)InChI: InChI=1/C22H20O4/c1-24-22(23)19-12-20(25-15-17-8-4-2-5-9-17)14-21(13-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3
(3)InChIKey: GBQCMRLPXFXVIN-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C22H20O4/c1-24-22(23)19-12-20(25-15-17-8-4-2-5-9-17)14-21(13-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3
(5)Std. InChIKey: GBQCMRLPXFXVIN-UHFFFAOYSA-N