Isophthalic acid
Properties
- Molecular formula
- C8H6O4
- Molar mass
- 166.13 g/mol
- Exact mass
- 166.0266 Da
- Density
- 1.507 g/mL (at 20 °C)
- Melting point
- 347 °C
- Boiling point
- 100 °C
- pKa
- 3.7, 4.6 (25 °C)
- Water solubility
- 5.4 g/L (14 °C)
- logP
- 1.08Crippen estimate
- Polar surface area
- 74.6 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 2
Hazards
Not classified as hazardous under GHS by 675 ECHA notifiers. Aggregated from 675 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
121-91-5SMILES
O=C(O)c1cccc(C(=O)O)c1InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-NInChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)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
8 names
- 1,3-Benzenedicarboxylic acid
- m-Benzenedicarboxylic acid
- m-Phthalic acid
- m-Dicarboxybenzene
- m-Carboxybenzoic acid
- Isoterephthalic acid
- 3-Carboxybenzoic acid
- NSC 15310
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 121-91-5. Each row opens the sheet with its composition and PDF.
Work with Isophthalic 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3-Benzoylbenzoic acid579-18-073 % similar
3-Acetylbenzoic acid586-42-573 % similar
3-Fluorobenzoic acid455-38-972 % similar
3-Chlorobenzoic acid535-80-872 % similar
3-Bromobenzoic acid585-76-272 % similar
3-Hydroxybenzoic acid99-06-972 % similar
Trimesic acid554-95-070 % similar
3,3'-Disulfanediyldibenzoic acid1227-49-269 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds