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Basic Information
| CAS No.: | 114772-53-1 |
|---|---|
| Name: | 4'-Methyl-2-cyanobiphenyl |
| Molecular Structure: | |
|
|
|
| Formula: | C14H11N |
| Molecular Weight: | 193.248 |
| Synonyms: | 2'-Cyano-4-methylbiphenyl;4-Methyl-2'-cyanobiphenyl;2-(4-Methylphenyl)benzonitrile;2-(p-Tolyl)benzonitrile;2-Cyano-4'-methyl-1,1'-biphenyl;2-Cyano-4'-methylbiphenyl;OTBN（O-Tolybenzenitrile）; |
| EINECS: | 422-310-9 |
| Density: | 1.09 g/cm3 |
| Melting Point: | 49 °C |
| Boiling Point: | 356.8 °C at 760 mmHg |
| Flash Point: | 170.4 °C |
| Solubility: | Insoluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn,Xi
|
| Risk Codes: | 20/21/22-36/37/38-48/25/62/51/53-22 |
| Safety: | 22-26-36/37/39-36/37/45/57-20-36 |
| PSA: | 23.79000 |
| LogP: | 3.53368 |
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Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| With potassium carbonate; dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate In n-heptane; water at 60℃; for 1.66667h; Suzuki Coupling; Inert atmosphere; | 100% |
| With potassium carbonate In water; isopropyl alcohol at 100℃; for 7h; Catalytic behavior; Suzuki-Miyaura Coupling; Inert atmosphere; | 100% |
| With bis({5-chloro-2-[(4-chlorophenyl)(hydroxyimino)methyl]phenyl})cyclodipalladachl-orane-1,3,4-tris(ylium)-2-uide; tetra(n-butyl)ammonium hydroxide; potassium carbonate; tri tert-butylphosphoniumtetrafluoroborate In N,N-dimethyl-formamide at 130℃; for 0.666667h; Suzuki-Miyaura coupling; Microwave irradiation; | 99% |
Conditions
| Conditions | Yield |
|---|---|
| With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 50℃; for 5h; Suzuki-Miyaura Coupling; Inert atmosphere; | 100% |
| With potassium carbonate; [1-cyclohexyl-3-(di-pyridin-2-yl-methyl)-urea][PdCl2] In water at 100℃; for 1h; Suzuki-Miyaura coupling; | 99% |
| With potassium carbonate; palladium dichloride In water; N,N-dimethyl-formamide at 20℃; for 0.0833333h; Suzuki cross-coupling reaction; | 99% |
Conditions
| Conditions | Yield |
|---|---|
| With dichloro[1,1′-bis[bis(1,1-dimethylethyl)phosphino]ferrocene-P,P′]palladium; TPGS-750-M; triethylamine In water at 40℃; Inert atmosphere; | 99% |
| With potassium carbonate In ethanol; water at 120℃; for 2.5h; Suzuki-Miyaura reaction; continuous flow reactor; | 54% |
- 873-32-5
2-Chlorobenzonitrile
- 4294-57-9
para-methylphenylmagnesium bromide
- 114772-53-1
2-Cyano-4'-methylbiphenyl
Conditions
| Conditions | Yield |
|---|---|
| With C35H31BrN4NiP In tetrahydrofuran at 25℃; for 17h; Schlenk technique; Inert atmosphere; | 98% |
| Stage #1: para-methylphenylmagnesium bromide With zinc(II) chloride In tetrahydrofuran at 20℃; for 0.333333h; Stage #2: 2-Chlorobenzonitrile With bis(tri-t-butylphosphine)palladium(0) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 100℃; for 24h; Negishi reaction; Further stages.; | 97% |
| With chloro(1,3-bis(pyridin-2-ylmethyl)imidazolylidene)nickel(II) hexafluorophosphate In tetrahydrofuran at 20℃; for 12h; Kumada-Corriu coupling reaction; Inert atmosphere; | 85% |
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2-Chlorobenzonitrile
- 16927-79-0
4'-methyl-2-acetyl-1,1'-biphenyl
- 5720-05-8
4-methylphenylboronic acid
- 114772-53-1
2-Cyano-4'-methylbiphenyl
Conditions
| Conditions | Yield |
|---|---|
| With cesium fluoride; Pd(dba)2 In 1,4-dioxane | 98% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With NiCl2(Tris-(4-methoxy-phenyl)-phosphin)2; potassium phosphate tribasic trihydrate; P(p-CH3OC6H4)3 In toluene at 110℃; for 5h; Reagent/catalyst; Inert atmosphere; | 98% |
| With triphenyl phosphite; potassium phosphate tribasic trihydrate; N,N′-bis(2,6-diisopropylphenyl)imidazol-2-ylidene hydrochloride; palladium diacetate In tert-butyl alcohol at 80℃; for 16h; Inert atmosphere; | 97% |
| With bis(triphenylphosphine)nickel(II) chloride; potassium phosphate tribasic trihydrate; 1-n-butyl-3-methylimidazolim bromide In toluene at 110℃; for 6h; Inert atmosphere; | 97% |
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o-cyanobromobenzene
- 114772-53-1
2-Cyano-4'-methylbiphenyl
Conditions
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon; oxygen; potassium carbonate In ethanol; water at 80℃; for 0.416667h; Suzuki-Miyaura Coupling; | 97% |
| With palladium diacetate; potassium carbonate In ethanol; water at 25℃; for 2h; Suzuki-Miyaura Coupling; | 95% |
- 84392-32-5
4,4-dimethyl-2-(4'-methyl-biphenyl-2-yl)-4,5-dihydrooxazole
- 114772-53-1
2-Cyano-4'-methylbiphenyl
Conditions
| Conditions | Yield |
|---|---|
| With pyridine; trichlorophosphate at 100℃; for 3h; | 96% |
| With pyridine; trichlorophosphate at 10 - 100℃; for 3h; | |
| Multi-step reaction with 2 steps 1: hydrogenchloride 2: thionyl chloride / water; toluene View Scheme |
Conditions
| Conditions | Yield |
|---|---|
| With 1,2-dimethoxyethane; Cl4Li2Pd; 1,3-bis-(diphenylphosphino)propane | 95% |
| With 1,2-dimethoxyethane; lithium chloride; manganese(ll) chloride; 1,3-bis-(diphenylphosphino)propane; palladium dichloride In tetrahydrofuran at 20℃; for 1 - 3.5h; | 95% |
| With 1,2-dimethoxyethane; 1,3-bis-(diphenylphosphino)propane; palladium diacetate | 94% |
- 873-32-5
2-Chlorobenzonitrile
- 824-79-3
sodium 4-methylbenzenesulfinate
- 114772-53-1
2-Cyano-4'-methylbiphenyl
Conditions
| Conditions | Yield |
|---|---|
| With palladium diacetate; XPhos In toluene at 120℃; for 40h; Inert atmosphere; Sealed tube; | 95% |
Raw Materials
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4'-Methyl-2-cyanobiphenyl
Chemistry
Molecular structure of 4'-Methyl-2-cyanobiphenyl (CAS NO.114772-53-1) is:
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Product Name: 4'-Methyl-2-cyanobiphenyl
CAS Registry Number: 114772-53-1
IUPAC Name: 2-(4-methylphenyl)benzonitrile
Molecular Weight: 193.24384 [g/mol]
Molecular Formula: C14H11N
XLogP3: 3.8
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 422-310-9
Melting Point: 49 °C
Surface Tension: 47.7 dyne/cm
Density: 1.09 g/cm3
Flash Point: 170.4 °C
Enthalpy of Vaporization: 60.21 kJ/mol
Boiling Point: 356.8 °C at 760 mmHg
Vapour Pressure: 2.86E-05 mmHg at 25°C
Product Categories: Starting Raw Materials & Intermediates;Biphenyl derivatives;Intermediatesof;Biphenyl & Diphenyl ether;(intermediate of telmisartan);(intermediate of sartan);(intermediate of sartan s product);Losartan Potassium;Chiral Compound;Hypertension;Building block;Liquid Crystals;Organic Electronics and Photonics
Product Name: 4'-Methyl-2-cyanobiphenyl
CAS Registry Number: 114772-53-1
IUPAC Name: 2-(4-methylphenyl)benzonitrile
Molecular Weight: 193.24384 [g/mol]
Molecular Formula: C14H11N
XLogP3: 3.8
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 422-310-9
Melting Point: 49 °C
Surface Tension: 47.7 dyne/cm
Density: 1.09 g/cm3
Flash Point: 170.4 °C
Enthalpy of Vaporization: 60.21 kJ/mol
Boiling Point: 356.8 °C at 760 mmHg
Vapour Pressure: 2.86E-05 mmHg at 25°C
Product Categories: Starting Raw Materials & Intermediates;Biphenyl derivatives;Intermediatesof;Biphenyl & Diphenyl ether;(intermediate of telmisartan);(intermediate of sartan);(intermediate of sartan s product);Losartan Potassium;Chiral Compound;Hypertension;Building block;Liquid Crystals;Organic Electronics and Photonics
Uses
4'-Methyl-2-cyanobiphenyl (CAS NO.114772-53-1) is used for pharmaceutical intermediates .
Safety Profile
Hazard Codes: 
Xn,Xi
Risk Statements: 20/21/22-36/37/38-48/25/62/51/53-22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R48/25/62/51/53:Danger of serious damage to health by prolonged exposure, Toxic if swallowed, Risk of impaired fertility and Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R22:Harmful if swallowed.
Safety Statements: 22-26-36/37/39-36/37/45/57-20-36
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S36/37/45/57:Wear suitable protective clothing and gloves ,In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) ,Use appropriate container to avoid environmental contamination.
S20:When using, do not eat or drink.
S36:Wear suitable protective clothing.
RIDADR: 3276
Hazard Note: Irritant
HazardClass: 9
PackingGroup: III
Xn,Xi Risk Statements: 20/21/22-36/37/38-48/25/62/51/53-22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R48/25/62/51/53:Danger of serious damage to health by prolonged exposure, Toxic if swallowed, Risk of impaired fertility and Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R22:Harmful if swallowed.
Safety Statements: 22-26-36/37/39-36/37/45/57-20-36
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S36/37/45/57:Wear suitable protective clothing and gloves ,In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) ,Use appropriate container to avoid environmental contamination.
S20:When using, do not eat or drink.
S36:Wear suitable protective clothing.
RIDADR: 3276
Hazard Note: Irritant
HazardClass: 9
PackingGroup: III
Specification
4'-Methyl-2-cyanobiphenyl , its cas register number is 114772-53-1. It also can be called 4'-Methylbiphenyl-2-carbonitrile ; 2-Cyano-4'-methylbiphenyl .It is a white crystalline powder.It insoluble in water.