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Cas Database

Name	4-Phenyltoluene	EINECS	211-409-0
CAS No.	644-08-6	Density	0.984 g/cm³
PSA	0.00000	LogP	3.66200
Solubility	Insoluble in water. Soluble in alcohol and ether, very soluble in organic solvents.	Melting Point	44-47 °C(lit.)
Formula	C₁₃H₁₂	Boiling Point	267.799 °C at 760 mmHg
Molecular Weight	168.238	Flash Point	117.819 °C
Transport Information	N/A	Appearance	White crystalline powder
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Biphenyl,4-methyl- (8CI);(4-Methylphenyl)benzene;1-Methyl-4-phenylbenzene;4-Methyl-1,1'-biphenyl;4-Methylbiphenyl;4-Methyldiphenyl;4-Phenyltoluene;NSC 407669;p-Methylbiphenyl;p-Methyldiphenyl;p-Phenyltoluene;	Article Data	1152

4-Phenyltoluene Synthetic route

: 106-38-7
para-bromotoluene

: 98-80-6
phenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With potassium phosphate; (η5-C5H5)Re(NO)(P(C6H5)3)(C(CH3)3)2; palladium diacetate In toluene at 100℃; for 1h; Suzuki cross-couplings reaction;	100%
With N,N-dicyclohexyl-2-(dicyclohexylphosphanyl)benzenesulfonamide; tris(dibenzylideneacetone)dipalladium (0); caesium carbonate In 1,4-dioxane at 80℃; for 3h; Suzuki-Miyaura cross coupling;	100%
With potassium phosphate; 3-(2,6-diisopropylphenyl)-1-(2-diphenylphosphanylbenzyl)-3H-imidazol-1-ium chloride; bis(η3-allyl-μ-chloropalladium(II)) In 1,4-dioxane at 80℃; for 12h; Product distribution; Further Variations:; Catalysts; Reagents; Solvents; Suzuki cross-coupling;	100%

: 106-43-4
para-chlorotoluene

: 98-80-6
phenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With Cs2O3; PCy3 adduct of cyclopalladated ferrocenylimine In 1,4-dioxane at 100℃; for 15h; Suzuki cross-coupling reaction;	100%
With [PdI(2-(2-thiophenyl)-4,4-dimethyloxazoline)(1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)]; potassium carbonate In tetrahydrofuran; water at 90℃; for 18h; Catalytic behavior; Reagent/catalyst; Suzuki-Miyaura Coupling;	100%
With caesium carbonate; palladium diacetate; 1,3-di-([N-(2,4,6-Me3Ph)imidazolium-3-yl]Me)-2,4,6-Me3Ph*2Cl- In 1,4-dioxane at 80℃; for 1.5h; Suzuki reaction;	99%

: 106-38-7
para-bromotoluene

: 100-58-3
phenylmagnesium bromide

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With [1,3-bis(2,6-diisopropylphenyl)-imidazolium][Ni(PPh3)Cl3] In tetrahydrofuran at 30℃; for 1h; Kumada Cross-Coupling; Schlenk technique; Inert atmosphere;	100%
With C70H40Cl2F68N2O6Pd2 In tetrahydrofuran at 100℃; for 0.0166667h; Kumada coupling reaction; Microwave irradiation;	96%
With C17H36ClN6NiP2(1+)*Cl(1-) In tetrahydrofuran for 6h; Reagent/catalyst; Kumada Cross-Coupling; Inert atmosphere;	96%

: 108-86-1
bromobenzene

: 5720-05-8
4-methylphenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With potassium carbonate; palladium dichloride In pyridine for 3h; Suzuki cross-coupling; Heating;	100%
With potassium carbonate; carbapalladacycle complex*periodic mesoporous organosilica for 24h; Suzuki coupling; Heating;	100%
With tetra-butylammonium acetate; Pd EnCat-30TM In ethanol at 120℃; for 0.166667h; Suzuki cross-coupling; microwave irradiation;	100%

: 591-50-4
iodobenzene

: 5720-05-8
4-methylphenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With potassium carbonate In water at 80℃; Catalytic behavior; Suzuki-Miyaura Coupling; Green chemistry;	100%
With aluminum oxide; potassium fluoride; palladium at 100℃; for 4h; Suzuki reaction;	99%
With sodium hydroxide; tetrabutylammomium bromide; palladium on activated charcoal at 100℃; for 2h; Suzuki-Miyaura cross-coupling;	99%

: 624-31-7
4-tolyl iodide

: 98-80-6
phenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With potassium carbonate; copper-palladium In N,N-dimethyl-formamide at 110℃; for 2h; Suzuki cross-coupling;	100%
With sodium hydroxide; Pd-dodecanethiolate nanoparticles In tetrahydrofuran at 20℃; for 24h; Suzuki-Miyaura cross-coupling;	100%
With Br4Pd(2-)*C25H30N4O2(2+); potassium carbonate In N,N-dimethyl-formamide at 120℃; for 12h; Suzuki-Miyaura reaction; Inert atmosphere;	100%

: 29540-83-8
p-tolyl triflate

: 98-80-6
phenylboronic acid

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); 3-butyl-1-methyl-5-[(3-methyl-1H-imidazol-3-ium-1-yl)methyl]-3H-1,2,3-triazol-1-ium ditetrafluoroborate; caesium carbonate In 1,4-dioxane Suzuki-Miyaura reaction; Inert atmosphere; Heating;	100%
With potassium fluoride; palladium diacetate; tricyclohexylphosphine In tetrahydrofuran at 20℃; for 18h; Suzuki cross-coupling;	95%
With 2H(1+)Cl4Pd(2-)2H3N; poly[N-isopropylacrylamide-co-diphenyl(4'-styryl)phosphine]; sodium carbonate In water at 100℃; for 9h; Suzuki-Miyaura reaction;	93%

: 106-38-7
para-bromotoluene

: 960-16-7
tributylphenylstannane

: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane; potassium hydroxide; poly(ethylene glycol)-400; palladium diacetate In water at 80℃; for 15h; Stille coupling;	100%
With 1,1-Dimethylurea; ammonium chloride; LACTOSE; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; triphenyl-arsane at 90℃; for 6h; Stille coupling;	100%
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; cesium fluoride; 3-tert-butyl-5-methyl-1-(2-(diphenylphosphino)phenyl)-1H-pyrazole In toluene at 60℃; for 10h; Stille coupling; Inert atmosphere;	96%

: 106-43-4
para-chlorotoluene

: 596-38-3
9-phenyl-9H-xanthen-9-ol

A: 90-47-1
xanth-9-one

B: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; tricyclohexylphosphine In o-xylene for 4h; Heating;	A n/a B 100%

: 106-38-7
para-bromotoluene

: 596-38-3
9-phenyl-9H-xanthen-9-ol

A: 90-47-1
xanth-9-one

B: 644-08-6
4-Methylbiphenyl

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; tricyclohexylphosphine In o-xylene for 4h; Heating;	A n/a B 100%

4-Phenyltoluene Chemical Properties

4-methyldiphenyl(644-08-6) is also named as 4-Phenyltoluene;1’-Biphenyl,4-methyl-1;4-methyl-1’-biphenyl;4-methyl-bipheny;Biphenyl, 4-methyl-;p-Methylbiphenyl;p-Methyldiphenyl;p-Phenyltoluene,and so on.4-methyldiphenyl(644-08-6) is usually white crystalline powder.

CAS: 644-08-6
Molecular Formula: C₁₃H₁₂
Molecular Weight: 168.23
Molecular structure:
EINECS: 211-409-0
Melting point: 44-47 °C(lit.)
Boiling point: 267-268 °C(lit.)
Density: 1,015 g/cm³
FEMA: 3186
Flash point: >230 °F
BRN: 1904468
Index of Refraction: 1.564
Molar Refractivity: 55.66 cm³
Molar Volume: 170.9 cm³
Polarizability: 22.06 10^-24cm³
Surface Tension: 35.8 dyne/cm
Enthalpy of Vaporization: 48.55 kJ/mol
Vapour Pressure: 0.0132 mmHg at 25°C

4-Phenyltoluene Uses

4-methyldiphenyl(644-08-6) is commonly used as organic reagents and pharmaceutical intermediates.

4-Phenyltoluene Toxicity Data With Reference

orl-rat LD₅₀:2570 mg/kg

FCTXAV Food and Cosmetics Toxicology. 13 (1975),487.

4-Phenyltoluene Consensus Reports

Reported in EPA TSCA Inventory.

4-Phenyltoluene Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Safety Statements: 24/25
WGK Germany: 2

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