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CAS No.: | 23405-32-5 |
---|---|
Name: | 5-Carbomethoxyphthalide |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H8O4 |
Molecular Weight: | 192.171 |
Synonyms: | 5-Phthalancarboxylicacid, 1-oxo-, methyl ester (8CI);5-Methoxycarbonylphthalide; |
Density: | 1.335 g/cm3 |
Melting Point: | 151 °C |
Boiling Point: | 399.127 °C at 760 mmHg |
Flash Point: | 213.877 °C |
PSA: | 52.60000 |
LogP: | 1.14360 |
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The 5-Carbomethoxyphthalide, with the CAS registry number 23405-32-5, is also known as 5-Methoxycarbonylphthalide. This chemical's molecular formula is C10H8O4 and molecular weight is 192.17. What's more, its systematic name is Methyl 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylate.
Physical properties about 5-Carbomethoxyphthalide: (1)ACD/LogP: 1.266; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.40; (6)ACD/BCF (pH 7.4): 5.40; (7)ACD/KOC (pH 5.5): 116.39; (8)ACD/KOC (pH 7.4): 116.39; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 47.324 cm3; (15)Molar Volume: 143.958 cm3; (16)Polarizability: 18.761×10-24cm3; (17)Surface Tension: 49.485 dyne/cm; (18)Density: 1.335 g/cm3; (19)Flash Point: 213.877 °C; (20)Enthalpy of Vaporization: 64.981 kJ/mol; (21)Boiling Point: 399.127 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1ccc2C(=O)OCc2c1
(2) InChI: InChI=1S/C10H8O4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4H,5H2,1H3
(3) InChIKey: DEVJBGUKNZVBFW-UHFFFAOYSA-N