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Basic Information
CAS No.: 4792-27-2
Name: 1,3-Dihydro-1-oxo-4-isobenzofurancarboxylic acid
Molecular Structure:
Molecular Structure of 4792-27-2 (1,3-Dihydro-1-oxo-4-isobenzofurancarboxylic acid)
Formula: C9H6O4
Molecular Weight: 178.144
Synonyms: 1-Oxo-3H-isobenzofuran-4-carboxylic acid;
Density: 1.502 g/cm3
Melting Point: 279-280 °C
Boiling Point: 470.136 °C at 760 mmHg
Flash Point: 201.645 °C
PSA: 63.60000
LogP: 1.05520
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Specification

The 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-, with the CAS registry number 4792-27-2, is also known as 1-Oxo-3H-isobenzofuran-4-carboxylic acid. This chemical's molecular formula is C9H6O4 and molecular weight is 178.03. What's more, its IUPAC name is called 1-Oxo-3H-2-benzofuran-4-carboxylic acid.

Physical properties about 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo- are: (1)ACD/LogP: 0.623; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.40; (4)ACD/LogD (pH 7.4): -2.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 42.481 cm3; (15)Molar Volume: 118.595 cm3; (16)Polarizability: 16.841×10-24cm3; (17)Surface Tension: 66.31 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 201.645 °C; (20)Enthalpy of Vaporization: 77.184 kJ/mol; (21)Boiling Point: 470.136 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c2cccc1C(=O)OCc12
(2) InChI: InChI=1S/C9H6O4/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3H,4H2,(H,10,11)
(3) InChIKey: VBNXTCQFKJLUEQ-UHFFFAOYSA-N