ChemicalBook > CAS DataBase List > 4-hydroxy-3,5-dimethyl-benzenecarbonitrile

4-hydroxy-3,5-dimethyl-benzenecarbonitrile

Product Name
4-hydroxy-3,5-dimethyl-benzenecarbonitrile
CAS No.
4198-90-7
Chemical Name
4-hydroxy-3,5-dimethyl-benzenecarbonitrile
Synonyms
4-HYDROXY-3,5-DIMETHYLBENZONITRILE;3,5-DIMETHYL-4-HYDROXYBENZONITRILE;TIMTEC-BB SBB005819;4-CYANO-2,6-DIMETHYLPHENOL;2,6-DIMETHYL-4-CYANOPHENOL;4-CYANO-2,6-DIMETHYLPHENOLE;3,5-DiMethyl-4-hydroxyben...;4-Hydroxy-3,5-Dimethylbenzonit;3,5 Dimethyl 4 Hydrobenzonitrile;3,5-dimethyl-4-hydroxy-benzonitril
CBNumber
CB1151790
Molecular Formula
C9H9NO
Formula Weight
147.17
MOL File
4198-90-7.mol
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4-hydroxy-3,5-dimethyl-benzenecarbonitrile Property

Melting point:
123-127 °C
Boiling point:
267.28°C (rough estimate)
Density 
1.1135 (rough estimate)
vapor pressure 
0.005Pa at 25℃
refractive index 
1.5290 (estimate)
storage temp. 
Inert atmosphere,Room Temperature
solubility 
soluble in Methanol
form 
Crystalline Powder
pka
pK1:8.27 (25°C)
color 
White to beige
Water Solubility 
320mg/L at 20℃
InChI
InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey
WFYGXOWFEIOHCZ-UHFFFAOYSA-N
SMILES
C(#N)C1=CC(C)=C(O)C(C)=C1
LogP
1.6 at 20℃
CAS DataBase Reference
4198-90-7(CAS DataBase Reference)
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Safety

Hazard Codes 
T,Xn,Xi
Risk Statements 
25-36-32-20/21/22-36/37/38
Safety Statements 
26-45-36/37
RIDADR 
UN 2811 6.1/PG 3
WGK Germany 
3
RTECS 
DI4359000
Hazard Note 
Toxic
HazardClass 
IRRITANT
HS Code 
29269095
Toxicity
mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Danger
Hazard statements

H300Fatal if swallowed

H319Causes serious eye irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P301+P310IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P337+P313IF eye irritation persists: Get medical advice/attention.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
675385
Product name
3,5-Dimethyl-4-hydroxybenzonitrile
Purity
97%
Packaging
1g
Price
$74
Updated
2023/06/20
TCI Chemical
Product number
D2790
Product name
4-Hydroxy-3,5-dimethylbenzonitrile
Purity
>95.0%(GC)
Packaging
1g
Price
$18
Updated
2025/07/31
TCI Chemical
Product number
D2790
Product name
4-Hydroxy-3,5-dimethylbenzonitrile
Purity
>95.0%(GC)
Packaging
5g
Price
$74
Updated
2025/07/31
TRC
Product number
D473480
Product name
3,5-Dimethyl-4-hydroxybenzonitrile
Packaging
1g
Price
$50
Updated
2021/12/16
Biosynth Carbosynth
Product number
FD02097
Product name
2,6-Dimethyl-4-cyanophenol
Packaging
100g
Price
$40
Updated
2021/12/16
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4-hydroxy-3,5-dimethyl-benzenecarbonitrile Chemical Properties,Usage,Production

Chemical Properties

White to beige crystalline powder

Uses

Intermediate in the preparation of HIV replication inhibitors.

Definition

ChEBI: 4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene.

Flammability and Explosibility

Not classified

Synthesis

2374-05-2

109-77-3

4198-90-7

GENERAL STEPS: Under nitrogen protection, 4-bromo-2,6-dimethylphenol (0.250 mmol), malononitrile (0.500 mmol), palladium catalyst (0.005 mmol), CuI (0.125 mmol), 1,10-phenanthroline (0.063 mmol), t-BuONa (0.500 mmol) and KF ( 0.500 mmol) were dissolved in DMF or NMP (1 mL). The reaction mixture was stirred at 130 °C for 24 hours. After the reaction was completed, the reaction mixture was diluted with EtOAc (4.0 mL), filtered through the diatomite layer and the diatomite layer was washed with EtOAc. The filtrate and washings were combined and concentrated under reduced pressure to remove the solvent to give the crude product. The reaction conversion was determined by GC analysis. The crude product was purified by silica gel column chromatography to give pure 3,5-dimethyl-4-hydroxybenzonitrile.

References

[1] Synlett, 2014, vol. 25, # 4, p. 547 - 550

4-hydroxy-3,5-dimethyl-benzenecarbonitrile Preparation Products And Raw materials

Raw materials

Preparation Products

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4-hydroxy-3,5-dimethyl-benzenecarbonitrile Suppliers

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View Lastest Price from 4-hydroxy-3,5-dimethyl-benzenecarbonitrile manufacturers

Shenzhen Nexcon Pharmatechs Ltd.
Product
4-hydroxy-3,5-dimethyl-benzenecarbonitrile 4198-90-7
Price
US $0.00-0.00/KG
Min. Order
1KG
Purity
98%
Supply Ability
2000
Release date
2025-09-25
Henan Aochuang Chemical Co.,Ltd.
Product
4-hydroxy-3,5-dimethyl-benzenecarbonitrile 4198-90-7
Price
US $0.00-0.00/kg
Min. Order
1kg
Purity
98%
Supply Ability
1Ton
Release date
2022-09-27
Shaanxi Dideu Medichem Co. Ltd
Product
3,5-Dimethyl-4-hydroxybenzonitrile 4198-90-7
Price
US $1.00-45.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
200000KG
Release date
2024-08-01

4198-90-7, 4-hydroxy-3,5-dimethyl-benzenecarbonitrileRelated Search:

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  • Nitrogen Compounds
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  • C8 to C9
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