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| CAS No.: | 5653-88-3 |
|---|---|
| Name: | 2-benzylidenesuccinic acid |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C11H10O4 |
| Molecular Weight: | 206.198 |
| Synonyms: | 2-Propene-1,2-dicarboxylic acid, 3-phenyl-;2-benzylidenebutanedioic acid;2-benzylidenesuccinic acid;Succinic acid, benzylidene-;Butanedioic acid,(phenylmethylene)-;Butanedioic acid, (phenylmethylene)-; |
| Density: | 1.352 g/cm3 |
| Melting Point: | 173-174 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 420.2 °C at 760 mmHg |
| Flash Point: | 222.1 °C |
| PSA: | 74.60000 |
| LogP: | 1.62930 |
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- Total:30 Page 1 of 1 1
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Specification
The 2-(Phenylmethylene)butanedioic acid, with the CAS registry number 5653-88-3, is also known as 2-Benzylidenesuccinic acid. This chemical's molecular formula is C11H10O4 and molecular weight is 206.19. Its IUPAC name and systematic name are the same which is called 2-benzylidenebutanedioic acid.
Physical properties of 2-(Phenylmethylene)butanedioic acid: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.631; (8)Molar Refractivity: 54.37 cm3; (9)Molar Volume: 152.4 cm3; (10)Surface Tension: 63 dyne/cm; (11)Density: 1.352 g/cm3; (12)Flash Point: 222.1 °C; (13)Enthalpy of Vaporization: 71.06 kJ/mol; (14)Boiling Point: 420.2 °C at 760 mmHg; (15)Vapour Pressure: 8.23E-08 mmHg at 25°C.
Uses of 2-(Phenylmethylene)butanedioic acid: it can be used to produce 3-benzylidene-1-(3'-methoxyphenyl)pyrrolidine-2,5-dione at temperature of 160 - 180 ℃. This reaction is a kind of Cyclization. The yield is about 71.5%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
(2)InChI: InChI=1S/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)
(3)InChIKey: KYILORDWJFEQBS-UHFFFAOYSA-N