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27087-06-5

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Basic Information
CAS No.: 27087-06-5
Name: 5-chloro-6-nitro-3H-benzooxazol-2-one
Article Data: 7
Molecular Structure:
Molecular Structure of 27087-06-5 (5-chloro-6-nitro-3H-benzooxazol-2-one)
Formula: C7H3ClN2O4
Molecular Weight: 214.56
Synonyms: 2-Benzoxazolinone,5-chloro-6-nitro- (8CI);5-Chloro-6-nitrobenzoxazolin-2-one;NSC 49161;
Density: 1.704 g/cm3
PSA: 91.82000
LogP: 2.20590
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Specification

This chemical is called 2(3H)-Benzoxazolone, 5-chloro-6-nitro-, and its systematic name is 5-chloro-6-nitro-1,3-benzoxazol-2(3H)-one. With the molecular formula of C7H3ClN2O4, its molecular weight is 214.56. The CAS registry number of this chemical is 27087-06-5.

Other characteristics of the 2(3H)-Benzoxazolone, 5-chloro-6-nitro- can be summarised as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 23.08; (6)ACD/BCF (pH 7.4): 5.47; (7)ACD/KOC (pH 5.5): 325.09; (8)ACD/KOC (pH 7.4): 77.06; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 45.72 cm3; (15)Molar Volume: 125.8 cm3; (16)Polarizability: 18.12×10-24cm3; (17)Surface Tension: 67.1 dyne/cm; (18)Density: 1.704 g/cm3.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)c2c(Cl)cc1c(OC(=O)N1)c2
2.InChI: InChI=1/C7H3ClN2O4/c8-3-1-4-6(14-7(11)9-4)2-5(3)10(12)13/h1-2H,(H,9,11)
3.InChIKey: UXRRICZTIWOWDF-UHFFFAOYAE