RESULT PAGE

Substituted aromatic compound with hydroxyl, nitro, methyl, and possible chlorine substituents

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Result No.: 20260420055616087266195 Owner: ashl Comments: 0
FTIR Analysis Report Moderate confidence

Substituted aromatic compound with hydroxyl, nitro, methyl, and possible chlorine substituents

Sample & Measurement Parameters

Report No. 20260420055616087266195
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 71%

Identification Result

71%

The sample is consistent with a substituted aromatic compound containing multiple polar functional groups. The closest library match is 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one, but the spectrum shows signatures more typical of a chloronitroaromatic system. Consequently, the material direction is broadened to a substituted aromatic with hydroxyl, nitro, methyl, and possible chlorine substituents rather than a specific flavonoid FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one #8227
  • Direct evidence assigns 701 cm⁻¹ to metal-oxygen vibrations [4] and 784 cm⁻¹ to ν(NS)δ(CCC) [8], which do not correspond to a typical organic material, potentially indicating an inorganic additive or contamination.
  • The band at 887 cm⁻¹ is attributed to a β-phase [7], inconsistent with an organic compound, but may reflect a polymer crystallinity not present here.
  • The library top hit (73 % confidence) is a flavonoid, yet the spectral signatures of chlorine and nitro groups are absent in that structure, suggesting the library match may not represent the actual material.
  • The analogical literature support is derived from a single study on a specific chloronitro compound and may not fully capture the sample's composition.
  • The exact number and position of substituents cannot be determined from FTIR alone.
  • The absorption at 2155 cm⁻¹ is not definitively assigned and may be an artefact.
  • The possible presence of chlorine is inferred from analogical evidence but is not explicitly supported by direct literature for this sample.

Recommended next steps: Confirm the presence of chlorine by complementary techniques such as X-ray fluorescence (XRF) or elemental analysis. Perform additional spectroscopy (e.g., Raman, NMR) to verify the nitro group and determine the substitution pattern. Compare with reference spectra of chloronitroaromatic compounds and flavonoids to distinguish between structural classes. If the sample is a mixture, consider separation methods (chromatography) to isolate individual components.

Library Comparison

Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
Loading library candidates...

Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 1622 1.00 - - -
2 · 1539 0.87 - - -
3 · 1182 0.84 - - -
4 · 1225 0.84 - - -
5 · 1389 0.68 - - -
6 · 1452 0.58 - - -
7 · 3269 0.55 - - -
8 · 962 0.50 - - -
9 · 701 0.45 - - -
10 · 1083 0.44 - - -
11 · 887 0.33 - - -
12 · 784 0.27 - - -
13 · 3624 0.15 - - -
14 · 3565 0.14 - - -
15 · 3529 0.12 - - -
16 · 2155 0.12 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20260420055616087266195
Discussion

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