chempirical

Terephthalic acid

C8H6O4CAS 100-21-0166.13 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C8H6O4
Molar mass
166.13 g/mol
Exact mass
166.0266 Da
Density
1.51 g/mL
Melting point
402 °C (sublimes)
Flash point
260 °C (open cup)
Water solubility
15 mg/L (20 °C)
logP
1.08Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,260 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
100-21-0
SMILES
O=C(O)c1ccc(C(=O)O)cc1
InChIKey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
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)

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Names and synonyms

16 names · show all
  • 1,4-Benzenedicarboxylic acid
  • p-Benzenedicarboxylic acid
  • p-Phthalic acid
  • WR 16262
  • p-Dicarboxybenzene
  • p-Carboxybenzoic acid
  • TPA
  • 1,4-Dicarboxybenzene
  • 4-Carboxybenzoic acid
  • NSC 36973
  • TA 33LP
  • QTA
  • Amoco TA 33
  • S-LOP
  • TPA (terephthalic acid)
  • PTM 6633

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 100-21-0. Each row opens the sheet with its composition and PDF.

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Work with Terephthalic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetrakis(4-carboxyphenyl)ethylene1351279-73-683 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-483 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-283 % similar 4,4′-Oxybis[benzoic acid]2215-89-675 % similar 4-Hydroxybenzoic acid99-96-775 % similar Benzoic acid65-85-074 % similar 4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-271 % similar 4-Mercaptobenzoic acid1074-36-871 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Isophthalic acid121-91-5 2,5-Dihydroxy-1,4-benzenedicarboxaldehyde1951-36-6 1,3-Benzodioxole-4-carboxylic acid5768-39-8 3-Formyl-4-hydroxybenzoic acid584-87-2 exo-5,6-Dehydronorcantharidin6118-51-0 5-Formylsalicylic acid616-76-2 Phthalic acid88-99-3 1,3-Benzodioxole-5-carboxylic acid94-53-1

Elsewhere

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