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104516-57-6

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Basic Information
CAS No.: 104516-57-6
Name: 2-(5-ISOXAZOLYL)-4-METHYLPHENOL
Article Data: 5
Molecular Structure:
Molecular Structure of 104516-57-6 (2-(5-ISOXAZOLYL)-4-METHYLPHENOL)
Formula: C10H9NO2
Molecular Weight: 175.18
Synonyms: 2-(Isoxazol-5-yl)-4-methylphenol;2-(5-Isoxazolyl)-4-methylphenol;
Density: 1.204 g/cm3
Boiling Point: 319.5 °C at 760 mmHg
Flash Point: 147 °C
PSA: 46.26000
LogP: 2.35560
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Specification

The Phenol,2-(5-isoxazolyl)-4-methyl-, with the CAS registry number 104516-57-6, is also known as 2-(5-Isoxazolyl)-4-methylphenol. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.18. What's more, its systematic name is 2-Isoxazol-5-yl-4-methyl-phenol.

Physical properties of Phenol,2-(5-isoxazolyl)-4-methyl- are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.24; (6)ACD/BCF (pH 7.4): 14.91; (7)ACD/KOC (pH 5.5): 244.57; (8)ACD/KOC (pH 7.4): 239.26; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.26 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 47.94 cm3; (15)Molar Volume: 145.4 cm3; (16)Polarizability: 19×10-24 cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.204 g/cm3; (19)Flash Point: 147 °C; (20)Enthalpy of Vaporization: 58.35 kJ/mol; (21)Boiling Point: 319.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00018 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(c(c1)c2ccno2)O
(2)InChI: InChI=1/C10H9NO2/c1-7-2-3-9(12)8(6-7)10-4-5-11-13-10/h2-6,12H,1H3
(3)InChIKey: OZKYVNKXVHASGF-UHFFFAOYSA-N