CAS No.21984-93-0,5-METHYLFURAN-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21984-93-0
Name:	5-METHYLFURAN-3-CARBOXYLIC ACID
Article Data:	8

Formula:	C₆H₆O₃
Molecular Weight:	126.112
Synonyms:	3-Furoicacid, 5-methyl- (6CI,7CI,8CI);5-Methyl-3-furancarboxylic acid;
Density:	1.248 g/cm³
Melting Point:	119°C
Boiling Point:	234.8 °C at 760 mmHg
Flash Point:	95.8 °C
PSA:	50.44000
LogP:	1.28620

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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