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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

FTIR Spectrum Analysis Report

No.: 20260420055616087266195 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

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

Moderate confidence
Conclusion
  1. The nearest library match contains multiple hydroxyl groups, consistent with the O–H stretching bands.
  2. Direct literature peak evidence documents methyl, aromatic, nitrogen, and oxygen groups in the sample [1][5][7].
  3. Analogous vibrational assignments from [4] for a chloronitro compound align closely with the observed peaks at 701, 784, 887, 962, 1083, and 1182 cm⁻¹.
Evidence & interpretation
Evidence

Key evidence

Library lead candidate
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one #8227
Limitations

Evidence that limits the conclusion

  • Direct evidence assigns 701 cm⁻¹ to metal-oxygen vibrations [4] and 784 cm⁻¹ to ν(NS)δ(CCC) [7], 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 [6], 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.
Recommendation

Suggested next verification

  • 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.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

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Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1622 1.00 Literature-supported assignment The band at 1622 cm-1 is assigned to aromatic ring vibration. [2] Moderate confidence
2 ★ 1539 0.87 Literature-supported assignment The band at 1539 cm-1 is assigned to nitro. [1] Low confidence
3 · 1182 0.84 - - - -
4 · 1225 0.84 - - - -
5 ★ 1389 0.68 Literature-supported assignment The band at 1389 cm-1 is assigned to alkyl C-H vibration. [5] Low confidence
6 · 1452 0.58 - - - -
7 ★ 3269 0.55 Literature-supported assignment The band at 3269 cm-1 is assigned to N-H. [6] Low confidence
8 · 962 0.50 - - - -
9 ★ 701 0.45 Analogical literature assignment The band at 701 cm-1 is assigned to C-N stretch near 701 cm-1. [4] Moderate confidence
10 · 1083 0.44 - - - -
11 · 887 0.33 - - - -
12 · 784 0.27 - - - -
13 · 3624 0.15 - - - -
14 ★ 3565 0.14 Literature-supported assignment The band at 3565 cm-1 is assigned to hydroxyl. [8] Low confidence
15 · 3529 0.12 - - - -
16 ★ 2155 0.12 Literature-supported assignment The band at 2155 cm-1 is assigned to nitrile. [3] Low confidence
Literature

References

No. Title DOI Page
[1] Imide-containing phthalonitrile resin 10.1016/0032-3861(93)90213-t -
[2] Olanipekun 等 - 2014 - Adsorption of lead over graphite oxide 10.1016/j.saa -
[3] Gerber 和 Erasmus - 2018 - Electronic effects of metal hexacyanoferrates An 10.1016/j.matchemphys.2017.09.029 -
[4] Arivazhagan 和 Rexalin - 2013 - Vibrational spectra, UV-vis spectral analysis and 10.1016/j.saa.2013.01.029 5
[5] Jayaramudu 等 - 2019 - Swelling Behavior of Polyacrylamide-Cellulose Nano 10.3390/ma12132080 5
[6] Xia 等 - 2018 - Protective Bleaching of Camel Hair in a Neutral Et 10.3390/polym10070730 8
[7] Mishra 等 - 2020 - Thermal behaviour, kinetics and fast pyrolysis of - 38
[8] Mendes 等 - 2015 - Hydrogenating activity of Ptzeolite catalysts foc 10.1016/j.apcata.2015.03.027 32
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Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
Discussion

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