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889884-60-0

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Basic Information
CAS No.: 889884-60-0
Name: 7-Amino-5-chloro-2(3H)-benzoxazolone
Molecular Structure:
Molecular Structure of 889884-60-0 (7-Amino-5-chloro-2(3H)-benzoxazolone)
Formula: C7H5ClN2O2
Molecular Weight: 184.582
Synonyms: 7-Amino-5-chloro-2(3H)-benzoxazolone
Density: 1.586 g/cm3
Melting Point: >220?C (dec.)
PSA: 72.02000
LogP: 1.93790
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Specification

The 2(3H)-Benzoxazolone,7-amino-5-chloro-, with the CAS registry number 889884-60-0, has the systematic name of 7-amino-5-chloro-3H-1,3-benzoxazol-2-one. It is a kind of tan solid, and belongs to the following product categories: Chemical Amines; Amines; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of this chemical is C7H5ClN2O2. In addition, it is an intermediate in the synthesis of Bifeprunox, which is used as an antipsychotic compound.

The physical properties of 2(3H)-Benzoxazolone,7-amino-5-chloro- are as following: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.19 ; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 64.35 Å2; (9)Index of Refraction: 1.669; (10)Molar Refractivity: 43.41 cm3; (11)Molar Volume: 116.3 cm3; (12)Polarizability: 17.21×10-24cm3; (13)Surface Tension: 65.7 dyne/cm; (14)Density: 1.586 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cc2c(c1N)oc(=O)[nH]2)Cl
(2)Std. InChI: InChI=1S/C7H5ClN2O2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,9H2,(H,10,11)
(3)Std. InChIKey: KFRHLRRYYDOKGV-UHFFFAOYSA-N