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Home > Encyclopedia > 3-BROMO-5-ISOXAZOLECARBOXALDEHYDE

3-BROMO-5-ISOXAZOLECARBOXALDEHYDE

3-BROMO-5-ISOXAZOLECARBOXALDEHYDE structure

3-BROMO-5-ISOXAZOLECARBOXALDEHYDE 

structure
  • CAS No:

    220780-57-4

  • Formula:

    C4H2BrNO2

  • Chemical Name:

    3-BROMO-5-ISOXAZOLECARBOXALDEHYDE

  • Synonyms:

    3-Bromo-5-isoxazolecarboxaldehyde;3-BROMOISOXAZOLE-5-CARBALDEHYDE;3-bromo-1,2-oxazole-5-carbaldehyde;3-BROMO-ISOXAZOLE-5-CARBALDEHYDE;LEUKOTRIENEB4;SCHEMBL568586;CTK4E8490;KS-00000NIS;DTXSID20564972;5-Isoxazolecarboxaldehyde,3-bromo-

3-BROMO-5-ISOXAZOLECARBOXALDEHYDE Basic Attributes

175.96818

174.926880

DTXSID20564972

2934999090

Characteristics

43.1

1.2

1.9±0.1 g/cm3

276.4°C at 760 mmHg

121.0±21.8 °C

1.581

0.0048mmHg at 25°C

Safety Information

|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.

3-BROMO-5-ISOXAZOLECARBOXALDEHYDE Use and Manufacturing

To a solution of To a chilled (O0C) solution of 3-bromo-isoxazol-5-yl)-methanol (560 mg, 3.15 mmol) in CH2Cl2 (31 niL) was added Dess-Martin periodinane (2.00 g, 4.72 mmol) in 3 portions and the mixture was warmed to room temperature. After 4 hours, the mixture was diluted with Et2O (40 mL) and 1:1 mixture of aqueous solution of saturated aqueous NaHCO3 (20 mL) and saturated aqueous Na2S2O3 (20 mL) was added. After 15 hours, the aqueous layer was separated and extracted with Et2O (2 x) and EtOAc (2 x). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated in vacuo to afford S-bromo-isoxazole-S-carbaldehyde as a yellowish/orange solid. MS m/z 194.00 (M+ H2O); 195.97 (M+2).

Computed Properties

Molecular Weight:175.97
XLogP3:1.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:174.92689
Monoisotopic Mass:174.92689
Topological Polar Surface Area:43.1
Heavy Atom Count:8
Complexity:98
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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