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2-Furancarboxylic acid,5-benzoyl-, methyl ester (58972-21-7)

Identification
Name:2-Furancarboxylic acid,5-benzoyl-, methyl ester
Synonyms:2-Furoicacid, 5-benzoyl-, methyl ester (7CI);5-(Methoxycarbonyl)-2-furyl phenyl ketone;
CAS:58972-21-7
Molecular Formula: C13H10O4
Molecular Weight: 230.22
InChI: InChI=1/C13H10O4/c1-16-13(15)11-8-7-10(17-11)12(14)9-5-3-2-4-6-9/h2-8H,1H3
Molecular Structure: (C13H10O4) 2-Furoicacid, 5-benzoyl-, methyl ester (7CI);5-(Methoxycarbonyl)-2-furyl phenyl ketone;
Properties
Density:1.223 g/cm3
Refractive index:1.552
Specification:

The Methyl 5-benzoylfuran-2-carboxylate with cas registry number of 58972-21-7, has the systematic name of methyl 5-benzoylfuran-2-carboxylate. And its IUPAC name is the same one. Besides this, it is also named 2-Furancarboxylic acid, 5-benzoyl-, methyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 29; (6)ACD/BCF (pH 7.4): 29; (7)ACD/KOC (pH 5.5): 387; (8)ACD/KOC (pH 7.4): 387; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 56.51 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 60.119 cm3; (15)Molar Volume: 188.236 cm3; (16)Polarizability: 23.833×10-24cm3; (17)Surface Tension: 44.341 dyne/cm; (18)Enthalpy of Vaporization: 61.529 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(c1oc(C(=O)OC)cc1)c2ccccc2;
(2)InChI: InChI=1/C13H10O4/c1-16-13(15)11-8-7-10(17-11)12(14)9-5-3-2-4-6-9/h2-8H,1H3;
(3)InChIKey: FILYPAWPUAUFFC-UHFFFAOYAN;
(4)Std. InChI: InChI=1S/C13H10O4/c1-16-13(15)11-8-7-10(17-11)12(14)9-5-3-2-4-6-9/h2-8H,1H3;
(5)Std. InChIKey: FILYPAWPUAUFFC-UHFFFAOYSA-N

Safety Data
 

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