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| CAS No.: | 708-14-5 |
|---|---|
| Name: | 3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C9H6O4 |
| Molecular Weight: | 178.144 |
| Synonyms: | 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid;3-Oxo-1H-isobenzofuran-1-carboxylic acid; |
| Density: | 1.505 g/cm3 |
| Boiling Point: | 432.7 °C at 760 mmHg |
| Flash Point: | 185.5 °C |
| PSA: | 63.60000 |
| LogP: | 0.98270 |
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Specification
The 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-, with the CAS registry number 708-14-5, is also known as 3-Oxo-1H-isobenzofuran-1-carboxylic acid. This chemical's molecular formula is C9H6O4 and molecular weight is 178.14. What's more, its systematic name is 3-oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid.
Physical properties of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 41.65 cm3; (13)Molar Volume: 118.3 cm3; (14)Polarizability: 16.51×10-24cm3; (15)Surface Tension: 66.7 dyne/cm; (16)Density: 1.505 g/cm3; (17)Flash Point: 185.5 °C; (18)Enthalpy of Vaporization: 72.58 kJ/mol; (19)Boiling Point: 432.7 °C at 760 mmHg; (20)Vapour Pressure: 2.96E-08 mmHg at 25°C.
Preparation of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-: this chemical can be prepared by methyl 2-hydroxy-2-(2-methoxycarbonylphenyl)acetate by heating. This reaction will need reagent NaOH and solvent H2O with the reaction time of 2 hours. The yield is about 96%.
Uses of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-: it can be used to produce 10,11-dimethoxy-7,8-dihydro-benzo[4,5]azepino[2,1-a]isoindol-5-one at the temperature of 130 °C. The reaction time is 10 min. The yield is about 35%.
![1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- can be used to produce 10,11-dimethoxy-7,8-dihydro-benzo[4,5]azepino[2,1-a]isoindol-5-one at the temperature of 130 °C](/UserFilesUpload/Uses of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2OC(=O)c1ccccc12
(2)InChI: InChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)
(3)InChIKey: FRHBUJIXNLOLOF-UHFFFAOYSA-N