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| CAS No.: | 5558-66-7 |
|---|---|
| Name: | 2,2-DIPHENYLPROPIONIC ACID |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C15H14O2 |
| Molecular Weight: | 226.275 |
| Synonyms: | Propionicacid, 2,2-diphenyl- (6CI,7CI,8CI);2,2-Diphenylpropanoic acid;2,2-Diphenylpropionic acid;NSC 82164;a,a-Diphenylpropionic acid;Benzeneacetic acid, α-methyl-α-phenyl-;Diphenylpropionic acid; |
| EINECS: | 226-924-6 |
| Density: | 1.146 g/cm3 |
| Melting Point: | 172-175 °C(lit.) |
| Boiling Point: | 300 °C(lit.) |
| Flash Point: | 149.5 °C |
| Appearance: | grey to brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 3.07720 |
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- Total:32 Page 1 of 1 1
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Specification
The Benzeneacetic acid, a-methyl-a-phenyl-, with the CAS registry number 5558-66-7 and EINECS registry number 226-924-6, has the systematic name amd IUPAC name of 2,2-diphenylpropanoic acid. It is a kind of grey to brown crystalline powder, and belongs to the following product categories: C13 to C42+; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C15H14O2.
The characteristics of Benzeneacetic acid, a-methyl-a-phenyl- are as followings: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 48.86; (8)ACD/KOC (pH 7.4): 1.01; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 65.96 cm3; (15)Molar Volume: 197.3 cm3; (16)Polarizability: 26.15×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 149.5 °C; (20)Enthalpy of Vaporization: 57.03 kJ/mol; (21)Boiling Point: 300 °C at 760 mmHg; (22)Vapour Pressure: 0.000513 mmHg at 25°C.
Preparation of Benzeneacetic acid, a-methyl-a-phenyl-: This chemical can be prepared by formic acid and 1,1-diphenyl-ethanol. The reaction will need reagent 97% H2SO4. The reaction time is 10.1 hours with temperature of 14-16°C, and the yield is about 60%.
Uses of Benzeneacetic acid, a-methyl-a-phenyl-: It can react with 4-methyl-quinoline-2-carbonitrile to produce 2-(1,1-diphenylethyl)-4-methylquinoline. This reaction will need reagent benzene. The reaction time is 1.5 hours with ambient temperature, and the yield is about 77.7%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(c1ccccc1)(c2ccccc2)C
(2)InChI: InChI=1/C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
(3)InChIKey: ODELFXJUOVNEFZ-UHFFFAOYAO