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849066-63-3

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Basic Information
CAS No.: 849066-63-3
Name: 3-METHYL-5-(5-METHYLISOXAZOL-3-YL)ISOXAZOLE-4-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 849066-63-3 (3-METHYL-5-(5-METHYLISOXAZOL-3-YL)ISOXAZOLE-4-CARBOXYLIC ACID)
Formula: C9H8N2O4
Molecular Weight: 208.17
Synonyms: 3',5-Dimethyl-3,5'-biisoxazole-4'-carboxylic acid;3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid;
Density: 1.371 g/cm3
Melting Point: 167 °C
Boiling Point: 394.6 °C at 760 mmHg
Flash Point: 192.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
PSA: 89.36000
LogP: 1.64460
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Specification

The [3,5'-Biisoxazole]-4'-carboxylicacid, 3',5-dimethyl-, with the CAS registry number 849066-63-3, is also known as 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid. This chemical's molecular formula is C9H8N2O4 and molecular weight is 208.17. What's more, its systematic name is 3',5-dimethyl-3,5'-biisoxazole-4'-carboxylic acid.

Physical properties of [3,5'-Biisoxazole]-4'-carboxylicacid, 3',5-dimethyl- are: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -3.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.36 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 48.2 cm3; (15)Molar Volume: 151.8 cm3; (16)Polarizability: 19.11×10-24cm3; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 192.5 °C; (20)Enthalpy of Vaporization: 67.99 kJ/mol; (21)Boiling Point: 394.6 °C at 760 mmHg; (22)Vapour Pressure: 6.18E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(onc1C)c2noc(c2)C
(2)InChI: InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
(3)InChIKey: ASBPDKJMOPNMLF-UHFFFAOYSA-N