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90407-21-9

90407-21-9 Structure

90407-21-9 Structure
IdentificationBack Directory
[Name]

2-BroMo-3-nitrobenzaldehyde
[CAS]

90407-21-9
[Synonyms]

2-BroMo-3-nitrobenzaldehyde
Benzaldehyde, 2-bromo-3-nitro-
[Molecular Formula]

C7H4BrNO3
[MDL Number]

MFCD15527595
[MOL File]

90407-21-9.mol
[Molecular Weight]

230.02
Chemical PropertiesBack Directory
[Boiling point ]

276.9±25.0 °C(Predicted)
[density ]

1.781±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

solid
[color ]

Light yellow to brown
[InChI]

InChI=1S/C7H4BrNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-4H
[InChIKey]

ZAYPDOMLBUBLDN-UHFFFAOYSA-N
[SMILES]

C(=O)C1=CC=CC([N+]([O-])=O)=C1Br
Safety DataBack Directory
[Symbol(GHS) ]


GHS07,GHS09
[Signal word ]

Warning
[Hazard statements ]

H315-H317-H319-H400
[Precautionary statements ]

P261-P271-P280
[HS Code ]

2913000090
Spectrum DetailBack Directory
[Spectrum Detail]

2-BroMo-3-nitrobenzaldehyde(90407-21-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-Bromo-3-nitrotoluene

41085-43-2

2-BroMo-3-nitrobenzaldehyde

90407-21-9

General procedure for the synthesis of 2-bromo-3-nitrobenzaldehyde using 2-bromo-3-nitrotoluene as starting material: first, chromium(VI) oxide (1.86 g, 6.94 mmol, 2.7 eq.) was dissolved in acetic anhydride (30 mL), and the solid was stirred until completely dissolved. Simultaneously, 2-bromo-3-nitrotoluene (1.5 g, 18.7 mmol, 1 eq.) was suspended in acetic anhydride (12 mL). Subsequently, sulfuric acid was slowly added dropwise to the suspension at 0 °C. Next, a previously prepared solution of chromium (VI) oxide was added dropwise over 1 hour and 30 minutes at the same temperature. After completion of the reaction, the mixture was warmed up to room temperature and stirred continuously for 3 hours. The reaction solution was neutralized in a small amount of ice water and the resulting solid product, 2-bromo-3-nitrobenzaldehyde (0.63 g, 39% yield) was collected by filtration, which could be used in subsequent steps without further purification. The product was characterized as follows: melting point 92 °C; IR spectra (KBr) υ 1697, 1539, 1519 cm-1; 1H NMR (DMSO-d6, 300 MHz) δ 14.24 (s, 1H), 8.26 (d, J = 7.8 Hz, 1H), 8.07 (d, J = 7.8 Hz, 1H), 7.79 (t, J = 8.1 Hz, 1H). Calculated elemental analysis (C7H4BrNO3): C, 36.55; H, 1.75; Br, 34.74; N, 6.09. Measured values: C, 36.60; H, 1.74; Br, 34.81; N, 6.04.

[References]

[1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 1, p. 1 - 10
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