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| CAS No.: | 58605-10-0 |
|---|---|
| Name: | METHYL 3,5-DIBENZYLOXYBENZOATE |
| Article Data: | 47 |
| Molecular Structure: | |
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|
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| 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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- Total:35 Page 1 of 1 1
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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%.
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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.
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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