4-(4-Bromophenyl)-2H-1,2,4-triazol-3(4H)-one supplier

Name
4-(4-BROMOPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
EINECS
CAS No. 214117-50-7
Article Data6
CAS DataBase
Density 1.78 g/cm³
Solubility
Melting Point
Formula C₈H₆BrN₃O
Boiling Point
Molecular Weight 240.059
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;
PSA 50.68000
LogP 1.32310

4-(4-Bromophenyl)-2H-1,2,4-triazol-3(4H)-one Specification

The 4-(4-Bromophenyl)-2H-1,2,4-triazol-3(4H)-one, with the CAS registry number 214117-50-7, is also known as 4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one. This chemical's molecular formula is C₈H₆BrN₃O and molecular weight is 240.06. What's more, its systematic name is called 4-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one.

Physical properties about 4-(4-Bromophenyl)-2H-1,2,4-triazol-3(4H)-one are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.62; (6)ACD/BCF (pH 7.4): 2.57; (7)ACD/KOC (pH 5.5): 69.39; (8)ACD/KOC (pH 7.4): 67.9; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.91 Å²; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 52.78 cm³; (15)Molar Volume: 134.3 cm³; (16)Surface Tension: 61.6 dyne/cm; (17)Density: 1.78 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N(c1ccc(Br)cc1)\C=N/N2
(2) InChI: InChI=1/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
(3) InChIKey: XZOFKUWCLXPJBZ-UHFFFAOYAU

Product Name

4-(4-BROMOPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

4-(4-Bromophenyl)-2H-1,2,4-triazol-3(4H)-one Specification

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