4-Hydroxy-3,5-dimethylbenzonitrile
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4-Hydroxy-3,5-dimethylbenzonitrile
structure -
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CAS No:
4198-90-7
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Formula:
C9H9NO
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Chemical Name:
4-Hydroxy-3,5-dimethylbenzonitrile
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Synonyms:
Benzonitrile,4-hydroxy-3,5-dimethyl-;4-Hydroxy-3,5-dimethylbenzonitrile;2,6-Dimethyl-4-cyanophenol;3,5-Dimethyl-4-hydroxybenzonitrile;4-Cyano-2,6-dimethylphenol
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CAS No:
4-Hydroxy-3,5-dimethylbenzonitrile Basic Attributes
147.177
147.17
452-810-2
DTXSID00194791
2926909090
Characteristics
44
1.1
Light brown crystalline.
1.1±0.1 g/cm3
105 °C @ Solvent: Acetic acid, Water
310.6°C at 760 mmHg
141.7±24.6 °C
1.564
Refrigerator
Safety Information
UN 2811 6.1/PG 3
3
R25;R20/21/22;R32
S26-S45-S36/37
DI4359000
T:Toxic;Xn:Harmful;
P264-P301 + P310-P305 + P351 + P338
H300-H319
|Danger|H300 (86.67%): Fatal if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]|P273, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-Hydroxy-3,5-dimethylbenzonitrile Use and Manufacturing
General procedure: A mixture of aryl bromides (0.250 mmol), malonontrile (0.500 mmol), palladium catalyst (0.005 mmol), CuI (0.125 mmol), 1, 10-phenanthroline (0.063mmol), t-BuONa (0.500 mmol) and KF (0.500 mmol) in DMF or NMP (1 mL) is stirred at 130 °C for 24 h. Upon completion, the reaction mixture is diluted with EtOAc (4.0 mL), filtered through a bed of silica gel layered over Celite, The volatiles are removed in vacuo to afford the crude product. The extent of conversions is determined by GC. Further column chromatography on silica gel affords the pure desired product.
Intermediate in the preparation of HIV replication inhibitors.
Computed Properties
Molecular Weight:147.17
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:147.068413911
Monoisotopic Mass:147.068413911
Topological Polar Surface Area:44
Heavy Atom Count:11
Complexity:169
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Hydroxy-3,5-dimethylbenzonitrile
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