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Benzeneacetic acid, a-methyl-a-phenyl-

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Name

Benzeneacetic acid, a-methyl-a-phenyl-

EINECS 226-924-6
CAS No. 5558-66-7 Density 1.146 g/cm3
PSA 37.30000 LogP 3.07720
Solubility N/A Melting Point 172-175 °C(lit.)
Formula C15H14O2 Boiling Point 300 °C(lit.)
Molecular Weight 226.275 Flash Point 149.5 °C
Transport Information N/A Appearance grey to brown crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5558-66-7 (2,2-DIPHENYLPROPIONIC ACID) Hazard Symbols IrritantXi
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;

Article Data 47

Benzeneacetic acid, a-methyl-a-phenyl- 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

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