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CAS No.: | 85006-08-2 |
---|---|
Name: | o-tolyl 3-methylsalicylate |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C15H14O3 |
Molecular Weight: | 242.274 |
Synonyms: | o-Tolyl 3-methylsalicylate;(2-Methylphenyl) 2-hydroxy-3-methylbenzoate; |
EINECS: | 285-038-8 |
Density: | 1.188 g/cm3 |
Boiling Point: | 400 °C at 760 mmHg |
Flash Point: | 169.9 °C |
PSA: | 46.53000 |
LogP: | 3.22820 |
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The Benzoic acid,2-hydroxy-3-methyl-, 2-methylphenyl ester, with the CAS registry number 85006-08-2, is also known as o-Tolyl 3-methylsalicylate. Its EINECS number is 285-038-8. This chemical's molecular formula is C15H14O3 and molecular weight is 242.27. What's more, its IUPAC name is (2-methylphenyl) 2-hydroxy-3-methylbenzoate.
Physical properties of Benzoic acid,2-hydroxy-3-methyl-, 2-methylphenyl ester are: (1)ACD/LogP: 4.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.47; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1475.72; (6)ACD/BCF (pH 7.4): 1230.35; (7)ACD/KOC (pH 5.5): 6451.44; (8)ACD/KOC (pH 7.4): 5378.75; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 69.42 cm3; (15)Molar Volume: 203.8 cm3; (16)Polarizability: 27.52×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 169.9 °C; (20)Enthalpy of Vaporization: 67.62 kJ/mol; (21)Boiling Point: 400 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-07 mmHg at 25°C.
Uses of Benzoic acid,2-hydroxy-3-methyl-, 2-methylphenyl ester: it can be used to produce 2-hydroxy-3-methyl-benzoic acid by heating. It will need reagent 10% aq. NaOH with the reaction time of 1 hour. The yield is about 48%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1OC(=O)C2=C(C(=CC=C2)C)O
(2)InChI: InChI=1S/C15H14O3/c1-10-6-3-4-9-13(10)18-15(17)12-8-5-7-11(2)14(12)16/h3-9,16H,1-2H3
(3)InChIKey: KFCUPCVFZAWPRP-UHFFFAOYSA-N