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178748-22-6

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Basic Information
CAS No.: 178748-22-6
Name: 4-Chloro-1,2-benzisoxazol-3(2H)-one
Molecular Structure:
Molecular Structure of 178748-22-6 (4-Chloro-1,2-benzisoxazol-3(2H)-one)
Formula: C7H4ClNO2
Molecular Weight: 169.57
Synonyms: 4-chloro-1,2-Benzisoxazol-3(2H)-one
Density: 1.486g/cm3
Boiling Point: 336.7 °C at 760 mmHg
Flash Point: 157.4 °C
PSA: 46.00000
LogP: 1.77450
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Specification

The 4-Chloro-1,2-benzisoxazol-3(2H)-one, with CAS registry number 178748-22-6, belongs to the following product categorie: Oxazole. It has the systematic name of 4-chloro-1,2-benzoxazol-3-ol. And it is also called 1,2-benzisoxazol-3(2H)-one, 4-chloro-.

Physical properties about this chemical are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 46.26 Å2; (11)Index of Refraction: 1.673; (12)Molar Refractivity: 41.26 cm3; (13)Molar Volume: 109.9 cm3; (14)Polarizability: 16.35×10-24cm3; (15)Surface Tension: 63.2 dyne/cm; (16)Enthalpy of Vaporization: 60.28 kJ/mol; (17)Vapour Pressure: 5.65E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Clc2cccc1onc(O)c12
(2)InChI: InChI=1/C7H4ClNO2/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
(3)InChIKey: QGUKWHFYFFQJJW-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H4ClNO2/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
(5)Std. InChIKey: QGUKWHFYFFQJJW-UHFFFAOYSA-N