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3-Cyanophenol

3-Cyanophenol structure

3-Cyanophenol 

structure
  • CAS No:

    873-62-1

  • Formula:

    C7H5NO

  • Chemical Name:

    3-Cyanophenol

  • Synonyms:

    Benzonitrile,3-hydroxy-;Benzonitrile,m-hydroxy-;3-Hydroxybenzonitrile;3-Cyanophenol;m-Cyanophenol;m-Hydroxybenzonitrile;m-Cyanophenol;NSC 60108;52805-82-0

  • Categories:

    Organic Chemistry  >  Coordination Complexes

Description

ALMOST WHITE TO LIGHT BROWN CRYSTALLINE POWDER

3-Cyanophenol Basic Attributes

119.12

119.12

212-845-4

60108

DTXSID10236272

2926909090

Characteristics

44

1.7

slightly brown

1.2±0.1 g/cm3

79-81 °C

179-180 °C @ Press: 13 Torr

107.6±22.6 °C

1.591

Slightly soluble in water.

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

III

6.1

3276

2

R20/21/22

S26-S36-S45

Xn:Harmful;

Stable under normal temperatures and pressures.

P261-P305 + P351 + P338

H302-H315-H319-H335

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, 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 47 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

3-cyanophenol

3-Cyanophenol Use and Manufacturing

General procedure: In a 50 mL round-bottomed flask, a mixture of arylboronic acid(1 mmol), H2O2 (30percent aq, 0.2 mL), ZnO nanocatalyst (5 molpercent; sampleZnO-1) and 2 mL of water were stirred at room temperature under aerobic condition. The progress of the reaction was monitored by thin layer chromatography (TLC). After completion of the reaction, the reaction mixture was diluted with 20 mL of water and extracted with (3×20) mL of diethyl ether. The combined organic layer was washed with brine and dried over Na2SO4. The solvent was removed in a rotary evaporator under reduced pressure. The crude product was purified by column chromatography (hexane/ ethylacetate, 9:1) on silica (100–200mesh) to get the desired product. The products were identified by 1HNMR and 13C NMR.General procedure: A 50mL round bottom flask was charged with arylboronic acid (1mmol), 5mg Ru catalyst and 4ml General procedure: In a 50mL round-bottomed flask, a mixture of arylboronic acid (1mmol), HGeneral procedure: In a 10 mL round bottom flask at 0 °C, aldehyde (1.0 mmol, 1.0 equiv) and NHGeneral procedure: In an oven-dried two-necked 50 mLround-bottomed flask, equipped with a stirring bar, a solution of the oxime(1.0 mmol) and 2-NOGeneral procedure: To a solution of [2-(phenoxy)-ethyl]-trimethyl-silane (Table-3, entry-1) (195mg, 1.0 mmol) in dry DMF (2 ml) was added cesium fluoride (576 mg, 3.0 mmol) and heated at 60°C for 1 h. Reaction mass was diluted with water and extracted with ethyl acetate (3 x 20 ml). The combined organic layer was washed with water, brine solution, dried over anhydrous sodium sulphate and concentrated under reduce pressure to give phenol 92mg (93percent yield). Phenols of Table-3 are commercially available from Aldrich and its identity was confirmed by comparison of 1H NMR data with authentic sample.General procedure: To a stirred solution of aryl methyl ether (20 mmol) and 47percent aqueous HBr (4.5 mmol equiv. of substrate) added Aliquat-336 (10 wt. percent of substrate) in a single lot. The resulting reaction mixture was heated at 105±5 °C, and the progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was cooled to room temperature and quenched by adding water (25 ml). The resulting reaction mass was extracted with 3x30 ml ethyl acetate. Ethyl acetate layer washed twice with 20 ml of water, dried over anhydrous Na

Computed Properties

Molecular Weight:119.12
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:119.037113783
Monoisotopic Mass:119.037113783
Topological Polar Surface Area:44
Heavy Atom Count:9
Complexity:135
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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