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5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine

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Name

5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine

EINECS N/A
CAS No. 59301-25-6 Density 1.732g/cm3
PSA 68.32000 LogP 1.74650
Solubility N/A Melting Point N/A
Formula C8H7BrN4 Boiling Point 467.3 °C at 760 mmHg
Molecular Weight 239.074 Flash Point 236.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59301-25-6 (5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine) Hazard Symbols N/A
Synonyms

1H-1,2,4-Triazol-3-amine,5-(2-bromophenyl)- (9CI);

 

5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine Specification

The 5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine, with CAS registry number 59301-25-6, has the systematic name of 5-(2-bromophenyl)-1H-1,2,4-triazol-3-amine. And it is also called 4H-1,2,4-triazol-3-amine, 5-(2-bromophenyl)- and 1H-1,2,4-triazol-3-amine, 5-(2-bromophenyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.78; (6)ACD/BCF (pH 7.4): 8.82; (7)ACD/KOC (pH 5.5): 164.59; (8)ACD/KOC (pH 7.4): 165.19; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.95 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 53.38 cm3; (15)Molar Volume: 137.9 cm3; (16)Polarizability: 21.16×10-24cm3; (17)Surface Tension: 74.1 dyne/cm; (18)Enthalpy of Vaporization: 72.92 kJ/mol; (19)Vapour Pressure: 6.61E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1c2nc(nn2)N
(2)InChI: InChI=1/C8H7BrN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
(3)InChIKey: CXRHBUWCLZAXAC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H7BrN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
(5)Std. InChIKey: CXRHBUWCLZAXAC-UHFFFAOYSA-N

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