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5-Methyl-3-furoic acid

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Name

5-Methyl-3-furoic acid

EINECS N/A
CAS No. 21984-93-0 Density 1.248 g/cm3
PSA 50.44000 LogP 1.28620
Solubility N/A Melting Point 119°C
Formula C6H6O3 Boiling Point 234.8 °C at 760 mmHg
Molecular Weight 126.112 Flash Point 95.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 21984-93-0 (5-METHYLFURAN-3-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

3-Furoicacid, 5-methyl- (6CI,7CI,8CI);5-Methyl-3-furancarboxylic acid;

Article Data 8

5-Methyl-3-furoic acid Specification

The IUPAC name of 5-Methyl-3-furoic acid is 5-methylfuran-3-carboxylic acid. With the CAS registry number 21984-93-0, it is also named as 3-Furancarboxylic acid, 5-methyl-. In addition, its molecular formula is C6H6O3 and molecular weight is 126.11.

The other characteristics of 5-Methyl-3-furoic acid can be summarized as: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): -1.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.47; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 30.3 cm3; (15)Molar Volume: 101 cm3; (16)Polarizability: 12.01×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 95.8 °C; (20)Enthalpy of Vaporization: 49.83 kJ/mol; (21)Boiling Point: 234.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0286 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1cc(oc1)C
(2)InChI: InChI=1/C6H6O3/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
(3)InChIKey: MDVRXWAAVDTLFJ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H6O3/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
(5)Std. InChIKey: MDVRXWAAVDTLFJ-UHFFFAOYSA-N

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