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| CAS No.: | 7163-50-0 |
|---|---|
| Name: | 4-methylbenzoylformic acid |
| Molecular Structure: | |
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| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Glyoxylicacid, p-tolyl- (6CI,7CI,8CI);(4-Methylphenyl)(oxo)acetic acid;2-(4-Methylphenyl)-2-oxoacetic acid;4-Methylbenzoylformic acid;4-Methylphenylglyoxylic acid;p-Methylbenzoylformic acid;p-Tolylglyoxylic acid;(4-Methylphenyl)(oxo)acetic acid;benzeneacetic acid, 4-methyl-α-oxo-; |
| Density: | 1.244 g/cm3 |
| Boiling Point: | 290.6 °C at 760 mmHg |
| Flash Point: | 143.8 °C |
| PSA: | 54.37000 |
| LogP: | 1.26230 |
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- Total:13 Page 1 of 1 1
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Specification
The Benzeneacetic acid,4-methyl-a-oxo-, with the CAS registry number 7163-50-0, has the systematic name of (4-methylphenyl)(oxo)acetic acid. It is also called 2-(4-methylphenyl)-2-oxoacetic acid. And the molecular formula of the chemical is C9H8O3.
The characteristics of Benzeneacetic acid,4-methyl-a-oxo- are as followings: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 42.67 cm3; (15)Molar Volume: 131.8 cm3; (16)Polarizability: 16.91×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 143.8 °C; (20)Enthalpy of Vaporization: 55.97 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000945 mmHg at 25°C.
Uses of Benzeneacetic acid,4-methyl-a-oxo-: It can react with thiosemicarbazide to produce 3-Mercapto-6-(4-methylphenyl)-1,2,4-triazin-5(4H)-on. This reaction will need reagent NaOH, and the menstruum H2O. The reaction time is 0.5 hours with temperature of 90°C, and the yield is about 85%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)C(=O)O
(2)InChI: InChI=1/C9H8O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5H,1H3,(H,11,12)
(3)InChIKey: UIIIPQVTXBPHTI-UHFFFAOYAT