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66571-26-4

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Basic Information
CAS No.: 66571-26-4
Name: 6-Methyl-1,2-benzisoxazol-3(2H)-one
Article Data: 9
Molecular Structure:
Molecular Structure of 66571-26-4 (6-Methyl-1,2-benzisoxazol-3(2H)-one)
Formula: C8H7NO2
Molecular Weight: 149.149
Synonyms: 6-methyl-1,2-benzoxazol-3-one;
Density: 1.259 g/cm3
Melting Point: 148-150 °C
Boiling Point: 310.9 °C at 760 mmHg
Flash Point: 141.8 °C
PSA: 46.00000
LogP: 1.42950
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Specification

This product is an organic compound with the formula C8H7NO2. The systematic name of this chemical is 6-Methyl-1,2-benzisoxazol-3(2H)-one. With the CAS registry number 66571-26-4, the molecular weight of it is 149.15.

Physical properties of 6-Methyl-1,2-benzisoxazol-3(2H)-one are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 15.95; (6)ACD/BCF (pH 7.4): 15.95; (7)ACD/KOC (pH 5.5): 252.68; (8)ACD/KOC (pH 7.4): 252.68; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 39.11 cm3; (15)Molar Volume: 118.3 cm3; (16)Polarizability: 15.5×10-24 cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.259 g/cm3; (19)Flash Point: 141.8 °C; (20)Enthalpy of Vaporization: 57.38 kJ/mol; (21)Boiling Point: 310.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000319 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2ccc(cc2ON1)C
(2)InChI: InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
(3)InChIKey: TZUHTZMWRNXWLN-UHFFFAOYSA-N