Molecular properties
- Formula
- C8H6O4
- Molar mass
- 166.13 g·mol−1
- Exact mass
- 166.0266 Da
- 6
- 2
- 4
- 74.60 Ų
- 0.7 (PubChem computed XLogP3-AA descriptor)
- CAS
- 88-99-3
- PubChem CID
- 1017
Molecule record
phthalic acid
C8H6O4
166.13 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alcohol
Alkene
Aromatic ring
Carboxylic acid
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 0.7 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1,2-benzenedicarboxylic acid
- 201-873-2
- 6O7F7IX66E
- 88-99-3
- Acide phtalique
- CHEBI:29069
- DTXCID901484
- DTXSID8021484
Show all 23 synonyms
- Kyselina ftalova
- MFCD00002467
- NSC 5348
- NSC-5348
- Orthophthalic acid
- Pathalic acid
- PhthalicAcid-13C2
- RefChem:6136
- Sunftal 20
- benzene-1,2-dicarboxylic acid
- hydron;phthalate
- o-benzenedicarboxylic acid
- o-dicarboxybenzene
- o-phthalic acid
- ortho-phthalic acid
Structure identifiers
- Canonical SMILES
- C1=CC=C(C(=C1)C(=O)O)C(=O)O
- Isomeric SMILES
- C1=CC=C(C(=C1)C(=O)O)C(=O)O
- InChI
- InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
- InChIKey
- XNGIFLGASWRNHJ-UHFFFAOYSA-N
- PubChem CID
- 1017
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for phthalic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for phthalic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.