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Home > Encyclopedia > 2-Bromo-4-cyanobenzaldehyde

2-Bromo-4-cyanobenzaldehyde

2-Bromo-4-cyanobenzaldehyde structure

2-Bromo-4-cyanobenzaldehyde 

structure
  • CAS No:

    89891-69-0

  • Formula:

    C8H4BrNO

  • Chemical Name:

    2-Bromo-4-cyanobenzaldehyde

  • Synonyms:

    3-Bromo-4-formylbenzonitrile;2-BROMO-4-CYANOBENZALDEHYDE;3-Bromo-4-formyl-benzonitrile;Benzonitrile,3-bromo-4-formyl-;ACMC-20adra;SCHEMBL1232609;CTK5G7093;DTXSID10608253;ANW-68756;MFCD09261031

2-Bromo-4-cyanobenzaldehyde Basic Attributes

210.04

208.94800

DTXSID10608253

2926909090

Characteristics

40.9

1.8

1.65

118-120℃

308℃

140℃

Safety Information

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, P501

H302

|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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

2-Bromo-4-cyanobenzaldehyde Use and Manufacturing

A solution of the product of Part 3A (8.80 g, 24.9 mmol) was dissolved in wet DMSO (83 mL) at ambient temperature then warmed to 120 °C and maintained 6 h. After cooling to ambient temperature, the resulting solution was diluted with H3-Bromo-4-formyl-benzonitrile (intermediate 2, 3.25 g, 14.7 mmol) is stirred with acetylacetone (2.42 mL, 19.1 mmol), 3-(trifluoromethyl)phenylurea (3 g, 14.7 mmol) and polyphosphoric acid (3.02 g, 7.90 mmol) in tetrahydrofurane (80.0 mL) at 60 °C for 48 h. The reaction mixture is concentrated in vacuo and ethyl acetate and water is added and the phases are separated. The aqueous phase is extracted twice with ethyl acetate. The combined organic phases are washed with saturated sodium chloride solution, dried over MgS04 and concentrated. Yield: 7.66 g; ESI mass spectrum: [M+ H]+ = 508; Retention time HPLC: 1.14 min (HPLC method Z018 S04)

Computed Properties

Molecular Weight:210.03
XLogP3:1.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:208.94763
Monoisotopic Mass:208.94763
Topological Polar Surface Area:40.9
Heavy Atom Count:11
Complexity:196
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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