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Name |
Propanedioic acid,2-[(2-methylphenyl)methyl]- |
EINECS | N/A |
CAS No. | 78606-96-9 | Density | 1.291 g/cm3 |
PSA | 74.60000 | LogP | 1.32290 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H12O4 | Boiling Point | 393 °C at 760 mmHg |
Molecular Weight | 208.214 | Flash Point | 205.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Propanedioicacid, [(2-methylphenyl)methyl]- (9CI);2-(2-Methylbenzyl)malonic acid; |
Article Data | 4 |
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 %.
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