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22551-91-3
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Basic Information
CAS No.: 22551-91-3
Name: 5-Acetyl-2-furoic acid methyl ester
Molecular Structure:
Molecular Structure of 22551-91-3 (5-Acetyl-2-furoic acid methyl ester)
Formula: C8H8O4
Molecular Weight: 168.149
Synonyms: 5-Acetyl-2-furoic acid methyl ester;
Density: 1.216 g/cm3
Boiling Point: 280.375 °C at 760 mmHg
Flash Point: 123.366 °C
PSA: 56.51000
LogP: 1.26880
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Specification

The 2-Furancarboxylic acid, 5-formyl-, ethyl ester, with the CAS registry number 22551-91-3, is also known as 5-Acetyl-2-furoic acid methyl ester. This chemical's molecular formula is C8H8O4 and molecular weight is 168.15. What's more, its systematic name is called Ethyl 5-formyl-3-furoate.

Physical properties about 2-Furancarboxylic acid, 5-formyl-, ethyl ester are: (1)ACD/LogP: 1.437; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.28; (6)ACD/BCF (pH 7.4): 7.28; (7)ACD/KOC (pH 5.5): 144.10; (8)ACD/KOC (pH 7.4): 144.10; (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: 1.515; (14)Molar Refractivity: 41.711 cm3; (15)Molar Volume: 138.293 cm3; (16)Polarizability: 16.536×10-24cm3; (17)Surface Tension: 41.471 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 123.366 °C; (20)Enthalpy of Vaporization: 51.911 kJ/mol; (21)Boiling Point: 280.375 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1occ(C(=O)OCC)c1
(2) InChI: InChI=1S/C8H8O4/c1-2-11-8(10)6-3-7(4-9)12-5-6/h3-5H,2H2,1H3
(3) InChIKey: VSFIKMQXNZNJAL-UHFFFAOYSA-N