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Molecule record

TEREPHTHALIC ACID

C8H6O4

166.13 g/mol

2D structure for TEREPHTHALIC ACID

Molecular properties

Formula
C8H6O4
Molar mass
166.13 g·mol−1
Exact mass
166.0266 Da
6
2
4
74.60 Ų
2 (PubChem computed XLogP3-AA descriptor)
CAS
100-21-0
PubChem CID
7489

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

PropertyValueConditionsSource
Logp2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,4-Benzenedicarboxylic acid
  • 1,4-dicarboxybenzene
  • 100-21-0
  • 4-Carboxybenzoic Acid
  • 6S7NKZ40BQ
  • Acide terephtalique
  • CHEBI:15702
  • DTXCID006080
Show all 22 synonyms
  • DTXSID6026080
  • Kyselina tereftalova
  • NSC 36973
  • NSC-36973
  • TA 12
  • TA-33MP
  • Tephthol
  • WR 16262
  • benzene-1,4-dicarboxylic acid
  • p-Benzenedicarboxylic acid
  • p-Carboxybenzoic acid
  • p-Dicarboxybenzene
  • p-Phthalic acid
  • para-Phthalic acid

Structure identifiers

Canonical SMILES
C1=CC(=CC=C1C(=O)O)C(=O)O
Isomeric SMILES
C1=CC(=CC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
PubChem CID
7489

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

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 TEREPHTHALIC ACID; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for TEREPHTHALIC ACID; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record