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4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile
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Name

4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile

 EINECS 1312995-182-4
CAS No. 269055-75-6 Density 1.823 g/cm3
PSA 61.60000 LogP 4.23418
Solubility N/A Melting Point N/A
Formula C11H5BrCl2N4 Boiling Point 524.308 °C at 760 mmHg
Molecular Weight 343.997 Flash Point 270.892 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 269055-75-6 (BENZONITRILE, 4-[(5-BROMO-4,6-DICHLORO-2-PYRIMIDINYL)AMINO]-) Hazard Symbols N/A
Synonyms

4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile;

Article Data 3

4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile 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
ConditionsYield
With bromine; sodium hydrogencarbonate In methanol; water78%
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In 1,4-dioxane54.9%
In 1,4-dioxane54.9%
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
ConditionsYield
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
ConditionsYield
With 1-Methylpyrrolidine In 1,4-dioxane45%

4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile 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

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