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873090-18-7

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Basic Information
CAS No.: 873090-18-7
Name: 5-(3-BROMO-PHENYL)-3H-[1,3,4]OXADIAZOL-2-ONE
Article Data: 4
Molecular Structure:
Molecular Structure of 873090-18-7 (5-(3-BROMO-PHENYL)-3H-[1,3,4]OXADIAZOL-2-ONE)
Formula: C8H5BrN2O2
Molecular Weight: 241.044
Synonyms: 5-(3-Bromo-phenyl)-3H-[1,3,4]oxadiazol-2-one;
Density: 1.853 g/cm3
Melting Point: 185.6-186.3 °C
PSA: 58.89000
LogP: 1.79240
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Specification

This chemical is called 1,3,4-Oxadiazol-2(3H)-one, 5-(3-bromophenyl)-, and its systematic name is 5-(3-Bromophenyl)-3H-1,3,4-oxadiazol-2-one. With the molecular formula of C8H5BrN2O2, its molecular weight is 241.044. The CAS registry number of this chemical is 873090-18-7.

Other characteristics of the 1,3,4-Oxadiazol-2(3H)-one, 5-(3-bromophenyl)- can be summarised as followings: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.638; (4)ACD/LogD (pH 7.4): 0.335; (5)ACD/BCF (pH 5.5): 9.34; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 152.439; (8)ACD/KOC (pH 7.4): 7.574; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.69 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 50.218 cm3; (15)Molar Volume: 130.063 cm3; (16)Polarizability: 19.908×10-24cm3; (17)Surface Tension: 59.699 dyne/cm; (18)Density: 1.853 g/cm3.

You can still convert the following datas into molecular structure: 
1.SMILES: c1cc(cc(c1)Br)c2n[nH]c(=O)o2
2.InChI: InChI=1/C8H5BrN2O2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
3.InChIKey: ZVWSHDFGLFCEID-UHFFFAOYAX