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2-(4-Bromo-phenyl)-4,6-diphenyl-[1,3,5]triazine

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Name

2-(4-Bromo-phenyl)-4,6-diphenyl-[1,3,5]triazine

EINECS N/A
CAS No. 864377-31-1 Density 1.381 g/cm3
PSA 38.67000 LogP 5.63510
Solubility N/A Melting Point 174.0 to 178.0 °C
Formula C21H14BrN3 Boiling Point 573.9 °C at 760 mmHg
Molecular Weight 388.266 Flash Point 300.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 864377-31-1 (2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine) Hazard Symbols N/A
Synonyms

2-(4-Bromophenyl)-4,6-diphenyl-1,3,5-triazine;

Article Data 41

2-(4-Bromo-phenyl)-4,6-diphenyl-[1,3,5]triazine Synthetic route

3842-55-5

2-chloro-4,6-diphenyl-1,3,5-triazine

89598-96-9

(3-bromophenyl)boronic acid

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12h; Inert atmosphere;95%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12h; Inert atmosphere;95%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12h; Inert atmosphere;95%
15852-73-0

(3-Bromophenyl)methanol

618-39-3

benzamidin

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With oxygen In toluene at 110℃; for 20h; Schlenk technique;90%
1670-14-0

benzamidine monohydrochloride

932-77-4

3-bromobenzyl chloride

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With sodium carbonate; sulfur In dimethyl sulfoxide at 130℃; for 24h;90%
With sulfur; potassium hydroxide In dimethyl sulfoxide at 130℃; for 24h; Sealed tube;88%
80984-79-8

2-bromo-4,6-diphenyl-1,3,5-triazabenzene

89598-96-9

(3-bromophenyl)boronic acid

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 90℃; for 5h; Inert atmosphere;87.46%
Suzuki Coupling;
Suzuki Coupling;
591-18-4

1-Bromo-3-iodobenzene

((4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid)

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 90℃; for 5h; Inert atmosphere;83.1%
591-18-4

1-Bromo-3-iodobenzene

2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-1,3,5-triazine

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water for 10h; Suzuki Coupling; Inert atmosphere; Reflux;83%
3132-99-8

m-bromobenzoic aldehyde

1670-14-0

benzamidine monohydrochloride

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With nickel diacetate; sodium carbonate In toluene at 110℃; for 30h; Reagent/catalyst;83%
With copper(II) acetate monohydrate; sodium carbonate In toluene at 100℃; for 24h;68%
With sodium carbonate; copper(l) chloride at 90 - 100℃;3.2 g
18467-14-6

N-(3-bromobenzylidene)-phenyl-amine

1670-14-0

benzamidine monohydrochloride

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With sodium hydroxide In ethanol for 12h; Reflux;74%
Stage #1: N-(3-bromobenzylidene)-phenyl-amine; benzamidine monohydrochloride With sodium hydroxide In ethanol at 80℃; for 16h; Inert atmosphere;
Stage #2: With sodium t-butanolate In ethanol at 80℃; for 16h; Inert atmosphere;
37%
Stage #1: N-(3-bromobenzylidene)-phenyl-amine; benzamidine monohydrochloride With sodium hydroxide In ethanol at 80℃; for 16h; Inert atmosphere;
Stage #2: With sodium t-butanolate In ethanol at 80℃; for 16h;
37%
Stage #1: N-(3-bromobenzylidene)-phenyl-amine; benzamidine monohydrochloride With sodium hydroxide In ethanol for 18h; Inert atmosphere; Reflux;
Stage #2: With sodium t-butanolate In ethanol for 16h; Inert atmosphere; Reflux;
26.7%
1711-09-7

3-bromobenzoyl chloride

1670-14-0

benzamidine monohydrochloride

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
Stage #1: 3-bromobenzoyl chloride; benzamidine monohydrochloride With triethylamine In 5,5-dimethyl-1,3-cyclohexadiene at 0 - 60℃; for 3.5h; Inert atmosphere;
Stage #2: With 1,1,3,3-tetramethyldisilazane In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 5h; Inert atmosphere;
72%
3842-55-5

2-chloro-4,6-diphenyl-1,3,5-triazine

594823-67-3

(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bromobenzene)

864377-31-1

2-(3-bromo-phenyl)-4,6-diphenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane for 5h; Inert atmosphere; Reflux;72%

2-(4-Bromo-phenyl)-4,6-diphenyl-[1,3,5]triazine Specification

The 1,3,5-Triazine, 2-(3-bromophenyl)-4,6-diphenyl- has the CAS registry number 864377-31-1. This chemical's molecular formula is C21H14BrN3 and molecular weight is 388.26. What's more, its systematic name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine.

Physical properties of 1,3,5-Triazine, 2-(3-bromophenyl)-4,6-diphenyl- are: (1)ACD/LogP: 6.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.48; (4)ACD/LogD (pH 7.4): 6.48; (5)ACD/BCF (pH 5.5): 49761.86; (6)ACD/BCF (pH 7.4): 49762.73; (7)ACD/KOC (pH 5.5): 80097.38; (8)ACD/KOC (pH 7.4): 80098.79; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.67 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 101.99 cm3; (15)Molar Volume: 281.1 cm3; (16)Polarizability: 40.43×10-24cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.381 g/cm3; (19)Flash Point: 300.9 °C; (20)Enthalpy of Vaporization: 82.8 kJ/mol; (21)Boiling Point: 573.9 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc4ccc(c1nc(nc(n1)c2ccccc2)c3ccccc3)cc4
(2)Std. InChI: InChI=1S/C21H14BrN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H
(3)Std. InChIKey: AYHGAQGOMUQMTR-UHFFFAOYSA-N

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