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| CAS No.: | 4198-90-7 |
|---|---|
| Name: | 3,5-Dimethyl-4-hydroxybenzonitrile |
| Article Data: | 16 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | 2,6-Dimethyl-4-cyanophenol;4-Cyano-2,6-dimethylphenol;4-Hydroxy-3,5-dimethylbenzonitrile; |
| Density: | 1.13 g/cm3 |
| Melting Point: | 123-127 °C |
| Boiling Point: | 310.6 °C at 760 mmHg |
| Flash Point: | 141.7 °C |
| Solubility: | soluble in methanol, chloroform |
| Appearance: | white to beige crystalline powder |
| Hazard Symbols: |
 T, Xn, Xi
|
| Risk Codes: | 25-36-32-20/21/22-36/37/38 |
| Safety: | 26-45-36/37 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 44.02000 |
| LogP: | 1.88068 |
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- 43224-75-52,2,6,6-Tetramethyl-4-(2-propyleneoxy) Piperidine
- 152775-45-6
3,5-dimethyl-4-methoxybenzonitrile
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With boron trichloride; tetra-(n-butyl)ammonium iodide In n-heptane; dichloromethane at -78 - 0℃; for 2h; Inert atmosphere; | 83% |
- 2374-05-2
4-bromo-2,6-dimethyl-phenol
- 109-77-3
malononitrile
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With potassium fluoride; copper(l) iodide; 1,10-Phenanthroline; bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); sodium t-butanolate In 1-methyl-pyrrolidin-2-one at 130℃; for 24h; | 72% |
| Conditions | Yield |
|---|---|
| With palladium(II) trifluoroacetate; C21H34NPSi; sodium carbonate In N,N-dimethyl acetamide at 140℃; for 16h; Inert atmosphere; | 61% |
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With oxygen; triethylamine; sodium iodide In acetonitrile at 32℃; for 24h; Schlenk technique; UV-irradiation; | 42% |
- 74896-24-5
4-amino-3,5-dimethylbenzonitrile
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 4-amino-3,5-dimethylbenzonitrile With sulfuric acid In water at 5℃; Stage #2: With water; sodium nitrite at 80℃; for 1.5h; Cooling; | 28% |
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With methanol; potassium carbonate |
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 7677-24-9
trimethylsilyl cyanide
- 527-61-7
2,6-dimethyl-1,4-benzoquinone
A
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
B
- 58537-99-8
4-hydroxy-2,6-dimethylbenzonitrile
| Conditions | Yield |
|---|---|
| With potassium cyanide; samarium diiodide; 18-crown-6 ether 1.) CH2Cl2, room t., 20 min, 2.) THF, MeOH, -78 deg C; Yield given. Multistep reaction. Yields of byproduct given; |
- 2374-05-2
4-bromo-2,6-dimethyl-phenol
- 544-92-3
copper(I) cyanide
- 4198-90-7
3,5-dimethyl-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide |
| Conditions | Yield |
|---|---|
| With pyridine; copper(II) sulfate |
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Chemistry
Molecular Structure of 3,5-Dimethyl-4-hydroxybenzonitrile (CAS NO.4198-90-7):
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IUPAC Name: 4-hydroxy-3,5-dimethylbenzonitrile
Empirical Formula: C9H9NO
Molecular Weight: 147.1739
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 33.02 Å2
Index of Refraction: 1.563
Molar Refractivity: 42.09 cm3
Molar Volume: 129.4 cm3
Surface Tension: 50.3 dyne/cm
Density: 1.13 g/cm3
Flash Point: 141.7 °C
Enthalpy of Vaporization: 57.35 kJ/mol
Boiling Point: 310.6 °C at 760 mmHg
Vapour Pressure: 0.000325 mmHg at 25°C
Melting point: 123-127 °C
InChI
InChI=1/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
Smiles
c1(cc(c(O)c(c1)C)C)C#N
Classification Code: Drug / Therapeutic Agent
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 650mg/kg (650mg/kg) | Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960. |
Safety Profile
Hazard Codes: 
T,
Xn,
Xi
Risk Statements: 25-36-32-20/21/22-36/37/38
R25 :Toxic if swallowed.
R36:Irritating to eyes.
R32:Contact with acid liberates very toxic gas.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-45-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37:Wear suitable protective clothing and gloves.
RIDADR: UN 2811 6.1/PG 3
RTECS: DI4359000
Hazard Note: Toxic
Specification
3,5-Dimethyl-4-hydroxybenzonitrile , with CAS number of 4198-90-7, can be called 2,6-Dimethyl-4-cyanophenol ; 4-Cyano-2,6-dimethylphenol ; 4-Hydroxy-3,5-dimethylbenzonitrile . It is a white to beige crystalline powder.