CAS No.269055-75-6,BENZONITRILE, 4-[(5-BROMO-4,6-DICHLORO-2-PYRIMIDINYL)AMINO]- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	269055-75-6
Name:	BENZONITRILE, 4-[(5-BROMO-4,6-DICHLORO-2-PYRIMIDINYL)AMINO]-
Article Data:	3

Formula:	C₁₁H₅BrCl₂N₄
Molecular Weight:	343.997
Synonyms:	4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile;
EINECS:	1312995-182-4
Density:	1.823 g/cm³
Boiling Point:	524.308 °C at 760 mmHg
Flash Point:	270.892 °C
PSA:	61.60000
LogP:	4.23418

Synthetic route

: 329187-59-9
4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
With bromine; sodium hydrogencarbonate In methanol; water	78%
With N-Bromosuccinimide In tetrahydrofuran at 20℃;	9 g

: 128-08-5
N-Bromosuccinimide

: 329187-59-9
4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-(4,6-dichloropyrimidine-2-yl-amino)benzonitrile In chloroform for 0.5h; Stage #2: N-Bromosuccinimide In chloroform at 20℃; for 40.5h;	55%

: 374067-80-8
4-((4,6-dihydroxypyrimidine-2-yl)amino)benzonitrile

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 86 percent / POCl3 2: 78 percent / Br2; NaHCO3 / H2O; methanol View Scheme
Multi-step reaction with 2 steps 1: trichlorophosphate / 12 h / 90 - 95 °C 2: N-Bromosuccinimide / tetrahydrofuran / 20 °C View Scheme

: 4-cyanophenyl guanidine hydrochloride

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 76 percent / NaOEt / ethanol 2: 86 percent / POCl3 3: 78 percent / Br2; NaHCO3 / H2O; methanol View Scheme

: 5637-42-3
1-(4-cyanophenyl)guanidine

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium; methanol / methanol / 6 h / Reflux; Inert atmosphere 2: trichlorophosphate / 12 h / 90 - 95 °C 3: N-Bromosuccinimide / tetrahydrofuran / 20 °C View Scheme

: 873-74-5
4-Aminobenzonitrile

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: nitric acid / methanol; water / 8 h / 10 - 65 °C 2: sodium; methanol / methanol / 6 h / Reflux; Inert atmosphere 3: trichlorophosphate / 12 h / 90 - 95 °C 4: N-Bromosuccinimide / tetrahydrofuran / 20 °C View Scheme

: 1316315-42-0
4-hydroxy-3,5-[(2)H6]dimethylbenzonitrile

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

: 1316315-43-1
4-(5-bromo-6-chloro-2-(4-cyanophenylamino)-pyrimidin-4-yloxy)-3,5-[(2)H6]dimethylbenzonitrile

Conditions

Conditions	Yield
Stage #1: 4-hydroxy-3,5-[(2)H6]dimethylbenzonitrile With sodium hydride In 1,4-dioxane at 20℃; for 0.0333333h; Stage #2: With 1-methyl-pyrrolidin-2-one In 1,4-dioxane at 20℃; for 0.166667h; Stage #3: 4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile In 1,4-dioxane at 155℃; for 6h;	83.6%

: 7087-68-5
N-ethyl-N,N-diisopropylamine

: 88-05-1
2,4,6-trimethylaniline

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

: 269055-38-1
4-[[5-bromo-4-chloro-6-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-benzonitrile

Conditions

Conditions	Yield
In 1,4-dioxane	54.9%
In 1,4-dioxane	54.9%

...Expand

: 88-05-1
2,4,6-trimethylaniline

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

: 269055-38-1
4-[[5-bromo-4-chloro-6-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-benzonitrile

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 120 - 150℃; for 297.84h; Sealed tube;	54.9%

: 269055-75-6
4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]benzonitrile

: sodium 4-cyano-2,6-dimethylphenolate

: 269055-76-7
4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidinyl]amino]-benzonitrile

Conditions

Conditions	Yield
With 1-Methylpyrrolidine In 1,4-dioxane	45%

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Specification

The Benzonitrile,4-[(5-bromo-4,6-dichloro-2-pyrimidinyl)amino]-, with the CAS registry number 269055-75-6, is also known as 4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile. This chemical's molecular formula is C₁₁H₅BrCl₂N₄ and molecular weight is 343.99. What's more, its systematic name is 4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile.

Physical properties of Benzonitrile,4-[(5-bromo-4,6-dichloro-2-pyrimidinyl)amino]- are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/BCF (pH 5.5): 346; (5)ACD/KOC (pH 5.5): 2287; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 61.6 Å²; (10)Index of Refraction: 1.696; (11)Molar Refractivity: 72.651 cm³; (12)Molar Volume: 188.703 cm³; (13)Surface Tension: 83.112 dyne/cm; (14)Density: 1.823 g/cm³; (15)Flash Point: 270.892 °C; (16)Enthalpy of Vaporization: 79.817 kJ/mol; (17)Boiling Point: 524.308 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)Nc2nc(Cl)c(Br)c(Cl)n2
(2)InChI: InChI=1S/C11H5BrCl2N4/c12-8-9(13)17-11(18-10(8)14)16-7-3-1-6(5-15)2-4-7/h1-4H,(H,16,17,18)
(3)InChIKey: IGZKXTGKGMPSTG-UHFFFAOYSA-N