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59301-25-6

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Basic Information
CAS No.: 59301-25-6
Name: 5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine
Molecular Structure:
Molecular Structure of 59301-25-6 (5-(2-Bromophenyl)-4H-1,2,4-triazol-3-amine)
Formula: C8H7BrN4
Molecular Weight: 239.074
Synonyms: 1H-1,2,4-Triazol-3-amine,5-(2-bromophenyl)- (9CI);
Density: 1.732g/cm3
Boiling Point: 467.3 °C at 760 mmHg
Flash Point: 236.4 °C
PSA: 68.32000
LogP: 1.74650
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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