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2902-64-9

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Basic Information
CAS No.: 2902-64-9
Name: methyl 1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate
Article Data: 10
Molecular Structure:
Molecular Structure of 2902-64-9 (methyl 1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate)
Formula: C10H6O5
Molecular Weight: 206.155
Synonyms: 1,2,4-Benzenetricarboxylicacid, 1,2-anhydride, methyl ester (7CI);1,2,4-Benzenetricarboxylic acid,cyclic 1,2-anhydride, methyl ester (8CI);4-Methoxycarbonylphthalic anhydride;Trimellitic acid anhydride 4-monomethyl ester;Trimellitic anhydride methylester;
EINECS: 220-796-5
Density: 1.467 g/cm3
Boiling Point: 388.1 °C at 760 mmHg
Flash Point: 177.4 °C
PSA: 69.67000
LogP: 0.78380
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Specification

The 5-Isobenzofurancarboxylicacid, 1,3-dihydro-1,3-dioxo-, methyl ester with CAS registry number of 2902-64-9 is also known as 1,2,4-Benzenetricarboxylicacid, 1,2-anhydride, methyl ester (7CI). The IUPAC name is Methyl 1,3-dioxo-2-benzofuran-5-carboxylate. Its EINECS registry number is 220-796-5. In addition, the formula is C10H6O5 and the molecular weight is 206.15.

Physical properties about 5-Isobenzofurancarboxylicacid, 1,3-dihydro-1,3-dioxo-, methyl ester are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.31; (6)ACD/BCF (pH 7.4): 9.31; (7)ACD/KOC (pH 5.5): 171.89; (8)ACD/KOC (pH 7.4): 171.89; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 47.45 cm3; (14)Molar Volume: 140.4 cm3; (15)Surface Tension: 57.6 dyne/cm; (16)Density: 1.467 g/cm3; (17)Flash Point: 177.4 °C; (18)Enthalpy of Vaporization: 63.73 kJ/mol; (19)Boiling Point: 388.1 °C at 760 mmHg; (20)Vapour Pressure: 3.14E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC(=O)C1=CC2=C(C=C1)C(=O)OC2=O
2. InChI: InChI=1S/C10H6O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2-4H,1H3
3. InChIKey: JWKWYRVXHBOBRF-UHFFFAOYSA-N