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Home > Encyclopedia > 3-Bromo-4-(hydroxymethyl)benzonitrile

3-Bromo-4-(hydroxymethyl)benzonitrile

3-Bromo-4-(hydroxymethyl)benzonitrile structure

3-Bromo-4-(hydroxymethyl)benzonitrile 

structure
  • CAS No:

    90110-98-8

  • Formula:

    C8H6BrNO

  • Chemical Name:

    3-Bromo-4-(hydroxymethyl)benzonitrile

  • Synonyms:

    Benzonitrile,3-bromo-4-(hydroxymethyl)-;p-Tolunitrile,3-bromo-α-hydroxy-;3-Bromo-4-(hydroxymethyl)benzonitrile;3-Bromo-4-hydroxymethylbenzonitrile

3-Bromo-4-(hydroxymethyl)benzonitrile Basic Attributes

212.04

212.04

DTXSID40698485

2926909090

Characteristics

44

1.4

1.7±0.1 g/cm3

154.5±25.1 °C

1.631

3-Bromo-4-(hydroxymethyl)benzonitrile Use and Manufacturing

A solution of 3-bromo-4-formylbenzonitrile (1.0 g, 4.8 mmol) in CHA solution of 3-bromo-4-formylbenzonitrile A (1.0 g, 4.8 mmol) in CHA solution of the product of Part 3B (3.10 g, 14.7 mmol) was dissolved MeOH (74 mL) at ambient temperature then cooled to 0 °C using an ice bath. NaBHThe compound 58 (2.6 g, 9.46 mmol) was dissolved in 1, 4-dioxane (20 mL) and water (20 mL), then added with calcium carbonate (4.3 g, 43 mmol), heated until reflux occurred and stirred overnight. The solution was cooled to room temperature, added with water (40 mL) and extracted with ethyl acetate (30 mL×3). The combined organic phase was filtered with a short silicone pad. The solvent was removed by means of reduced pressure distillation, so as to obtain 3-bromo-4-hydroxymethyl benzonitrile (63) (1.8 g), with a yield of 89.7percent.Zinc cyanide (1.01 g, 8.65 mmol) and tetrakis(triphenylphosphine) palladium (Pd(PPh

Computed Properties

Molecular Weight:212.04
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:210.96328
Monoisotopic Mass:210.96328
Topological Polar Surface Area:44
Heavy Atom Count:11
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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