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13036-50-5

Basic Information
CAS No.: 13036-50-5
Name: 2-CHLORO-4-PHENYLPYRIMIDINE
Article Data: 45
Molecular Structure:
Molecular Structure of 13036-50-5 (2-CHLORO-4-PHENYLPYRIMIDINE)
Formula: C10H7ClN2
Molecular Weight: 190.632
Synonyms: 2-Chloro-4-phenylpyrimidine;2-Chloro-6-phenylpyrimidine;
Density: 1.245g/cm3
Melting Point: 86 °C
Boiling Point: 368.3 °C at 760 mmHg
Flash Point: 208.1 °C
Hazard Symbols: Xn
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 25.78000
LogP: 2.79700
Synthetic route
3934-20-1

2,6-Dichloropyrimidine

98-80-6

phenylboronic acid

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
With tetrabutylammomium bromide; sodium carbonate In ethanol; water at 70℃; for 10h; Catalytic behavior; Suzuki-Miyaura Coupling;87%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 4h; Inert atmosphere; Reflux;86%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 4h; Inert atmosphere; Reflux;86%
108-86-1

bromobenzene

sodium 2-chloropyrimidine-4-sulfinate

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
With di-tert-butyl(methyl)phosphonium tetrafluoroborate salt; palladium diacetate; potassium carbonate In 1,4-dioxane at 100℃; for 18h; Inert atmosphere;84%
3934-20-1

2,6-Dichloropyrimidine

98-80-6

phenylboronic acid

A

13036-50-5

2-chloro-4-phenylpyrimidine

B

25095-48-1

2,4-diphenylpyrimidine

Conditions
ConditionsYield
With sodium carbonate; tetrakis(triphenylphosphine) palladium(0) In methanol; benzene for 4h; Phenylation; Heating;A 80%
B 10%
3934-20-1

2,6-Dichloropyrimidine

38111-44-3

phenylzinc(II) bromide

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 50℃;64%
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 50℃;
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 50℃;
3934-20-1

2,6-Dichloropyrimidine

960-16-7

tributylphenylstannane

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
With bis-triphenylphosphine-palladium(II) chloride In N,N-dimethyl-formamide at 80℃; for 10h;60%
34441-01-5

N-(1-phenylethylidene)cyanamide

68-12-2, 33513-42-7

N,N-dimethyl-formamide

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 20℃; for 0.166667h; Vilsmeier Reaction;
Stage #2: N-(1-phenylethylidene)cyanamide at 20 - 130℃; for 1.5h;
60%
1722-12-9

2-chloropyrimidine

100-59-4

phenylmagnesium chloride

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
In tetrahydrofuran at 25℃; for 8h;49%
1722-12-9

2-chloropyrimidine

98-80-6

phenylboronic acid

13036-50-5

2-chloro-4-phenylpyrimidine

Conditions
ConditionsYield
With manganese(III) triacetate dihydrate In ethanol at 170℃; for 0.166667h; Microwave irradiation; regioselective reaction;48%
80830-43-9

2-Amino-4-phenylpyrimidine 1-Oxide

A

13036-50-5

2-chloro-4-phenylpyrimidine

B

85658-58-8

2-chloro-4-phenylpyrimidine 1-oxide

Conditions
ConditionsYield
With hydrogenchloride; sodium nitrite at 0℃; for 2h;A 12%
B 46%
With hydrogenchloride; lithium chloride; sodium nitrite In acetic acidA 12%
B 46%
2305-87-5

4-phenylpyrimidin-2-amine

A

13036-50-5

2-chloro-4-phenylpyrimidine

B

38675-31-9

2-hydroxy-4-phenylpyrimidine

Conditions
ConditionsYield
With hydrogenchloride; lithium chloride; sodium nitrite In acetic acidA 35%
B 20%
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Specification

The Pyrimidine,2-chloro-4-phenyl-, with CAS registry number 13036-50-5, belongs to the following product categories: (1)Amines; (2)Blocks; (3)APIs & Intermediate; (4)Pyrimidine; (5)Pharmacetical. It has the systematic name of 2-chloro-4-phenylpyrimidine. This chemical should be kept cold. And the chemical formula of this chemical is C10H7ClN2.

Physical properties of Pyrimidine,2-chloro-4-phenyl-: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.95; (6)ACD/BCF (pH 7.4): 23.95; (7)ACD/KOC (pH 5.5): 337.96; (8)ACD/KOC (pH 7.4): 337.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 51.92 cm3; (15)Molar Volume: 153.1 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 208.1 °C; (20)Enthalpy of Vaporization: 59.07 kJ/mol; (21)Boiling Point: 368.3 °C at 760 mmHg; (22)Vapour Pressure: 2.73E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2nc(c1ccccc1)ccn2
(2)InChI: InChI=1/C10H7ClN2/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H
(3)InChIKey: AAZYJKNISGEWEV-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C10H7ClN2/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H
(5)Std. InChIKey: AAZYJKNISGEWEV-UHFFFAOYSA-N