chempirical

Phthalic acid

C8H6O4CAS 88-99-3166.13 g/mol

Open in Covalent MOL file
OHOOHO
Carboxylic acid

Properties

Molecular formula
C8H6O4
Molar mass
166.13 g/mol
Exact mass
166.0266 Da
Density
1.593 g/mL (at 15 °C)
Melting point
191 °C (decomposes)
pKa
2.76, 4.92 (25 °C)
Flash point
167.8 °C (closed cup)
Water solubility
6.97 g/L (25 °C)
logP
1.08Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Danger
Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI, index 607-483-00-2), via PubChem.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
88-99-3
SMILES
O=C(O)c1ccccc1C(=O)O
InChIKey
XNGIFLGASWRNHJ-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • 1,2-Benzenedicarboxylic acid
  • o-Benzenedicarboxylic acid
  • o-Dicarboxybenzene
  • Sunftal 20
  • o-Carboxybenzoic acid
  • M 2
  • NSC 5348

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 88-99-3. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with Phthalic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Potassium hydrogen phthalate877-24-7Salt Ammonium phthalate523-24-0Salt Potassium phthalate29801-94-3Salt

Similar compounds

Diphenic acid482-05-376 % similar Phthalamic acid88-97-174 % similar 2-Acetylbenzoic acid577-56-071 % similar Salicylic acid69-72-770 % similar 2-Bromobenzoic acid88-65-370 % similar Hemimellitic acid569-51-768 % similar 1,4-Naphthalenedicarboxylic acid605-70-968 % similar 2-Benzoylbenzoic acid85-52-968 % similar

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

Same formula

Terephthalic acid100-21-0 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 1,3-Benzodioxole-5-carboxylic acid94-53-1

Elsewhere

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