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78606-96-9

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Basic Information
CAS No.: 78606-96-9
Name: 2-(2-METHYLBENZYL)-MALONIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 78606-96-9 (2-(2-METHYLBENZYL)-MALONIC ACID)
Formula: C11H12O4
Molecular Weight: 208.214
Synonyms: Propanedioicacid, [(2-methylphenyl)methyl]- (9CI);2-(2-Methylbenzyl)malonic acid;
Density: 1.291 g/cm3
Boiling Point: 393 °C at 760 mmHg
Flash Point: 205.6 °C
PSA: 74.60000
LogP: 1.32290
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Specification

The CAS registry number of Propanedioic acid,2-[(2-methylphenyl)methyl]- is 78606-96-9. This chemical is also named as (2-Methylbenzyl)malonic acid. In addition, its molecular formula is C11H12O4 and molecular weight is 208.21. Its systematic name is called (2-methylbenzyl)propanedioic acid.

Physical properties about Propanedioic acid,2-[(2-methylphenyl)methyl]- are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.42; (4)ACD/LogD (pH 7.4): -2.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 52.98 cm3; (14)Molar Volume: 161.1 cm3; (15)Surface Tension: 56.5 dyne/cm; (16)Density: 1.291 g/cm3; (17)Flash Point: 205.6 °C; (18)Enthalpy of Vaporization: 67.8 kJ/mol; (19)Boiling Point: 393 °C at 760 mmHg.

Preparation: this chemical can be prepared by 3-(2-methylphenyl)-2-carboxy-2-propenoic acid. This reaction will need reagent H2, catalyst 10 percent Pd/C and solvent ethyl acetate. The yield is about 90 %.

Propanedioic acid,2-[(2-methylphenyl)methyl]- can be prepared by 3-(2-methylphenyl)-2-carboxy-2-propenoic acid

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C(=O)O)Cc1ccccc1C
(2)InChI: InChI=1/C11H12O4/c1-7-4-2-3-5-8(7)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
(3)InChIKey: YVWCGEMMBLBBOC-UHFFFAOYAM