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| CAS No.: | 3469-00-9 |
|---|---|
| Name: | Methyl diphenylacetate |
| Article Data: | 82 |
| Molecular Structure: | |
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| Formula: | C15H14O2 |
| Molecular Weight: | 226.275 |
| Synonyms: | Aceticacid, diphenyl-, methyl ester (6CI,7CI,8CI);Diphenylacetic acid, methyl ester;Methyl 2,2-diphenylacetate;NSC 120416;NSC 27912;Benzeneacetic acid, α-phenyl-, methyl ester; |
| EINECS: | 222-431-5 |
| Density: | 1.097 g/cm3 |
| Melting Point: | 59-62 °C(lit.) |
| Boiling Point: | 321.4 °C at 760 mmHg |
| Flash Point: | 131.1 °C |
| Safety: | 22-24/25 |
| PSA: | 26.30000 |
| LogP: | 2.99150 |
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Specification
The Methyl diphenylacetate, with the CAS registry number 3469-00-9, is also known as Diphenylacetic acid, methyl ester. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters. Its EINECS number is 222-431-5. This chemical's molecular formula is C15H14O2 and molecular weight is 226.27. What's more, its systematic name is methyl 2,2-diphenylacetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.
Physical properties of Methyl diphenylacetate are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/BCF (pH 5.5): 387.39; (5)ACD/KOC (pH 5.5): 2478.59; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.559; (11)Molar Refractivity: 66.61 cm3; (12)Molar Volume: 206 cm3; (13)Surface Tension: 40.9 dyne/cm; (14)Density: 1.097 g/cm3; (15)Flash Point: 131.1 °C; (16)Enthalpy of Vaporization: 56.32 kJ/mol; (17)Boiling Point: 321.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000299 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol, 2-acetyl-3,3-diphenyl-acrylonitrile at the ambient temperature. This reaction will need reagent KOH with the reaction time of 2 hours. The yield is about 82%.
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Uses of Methyl diphenylacetate: it can be used to produce hydroxy-diphenyl-acetic acid. It will need reagent NaOH and solvent benzene, H2O. The yield is about 75%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
(2)InChI: InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
(3)InChIKey: AORIUCNKPVHMTN-UHFFFAOYSA-N