CAS No.864377-31-1,2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	864377-31-1
Name:	2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine
Article Data:	41

Formula:	C₂₁H₁₄BrN₃
Molecular Weight:	388.266
Synonyms:	2-(4-Bromophenyl)-4,6-diphenyl-1,3,5-triazine;
Density:	1.381 g/cm³
Melting Point:	174.0 to 178.0 °C
Boiling Point:	573.9 °C at 760 mmHg
Flash Point:	300.9 °C
PSA:	38.67000
LogP:	5.63510

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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