4-Hydroxyisophthalic acid

C8H6O5CAS 636-46-4182.13 g/mol

Open in Covalent MOL file
OHOOHOOH
Carboxylic acidPhenol

Properties

Molecular formula
C8H6O5
Molar mass
182.13 g/mol
Exact mass
182.0215 Da
Melting point
310 °C
logP
0.79Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
636-46-4
SMILES
O=C(O)c1ccc(O)c(C(=O)O)c1
InChIKey
BCEQKAQCUWUNML-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

6 names
  • 1,3-Benzenedicarboxylic acid, 4-hydroxy-
  • Isophthalic acid, 4-hydroxy-
  • 4-Hydroxy-1,3-benzenedicarboxylic acid
  • 4-Hydroxy-m-phthalic acid
  • Eupirina
  • NSC 2445

Work with 4-Hydroxyisophthalic 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

5-Acetylsalicylic acid13110-96-874 % similar Protocatechuic acid99-50-371 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-669 % similar Trimellitic acid528-44-968 % similar Gentisic acid490-79-967 % similar 2,5-Dihydroxyterephthalic acid610-92-463 % similar 5-Iodosalicylic acid119-30-263 % similar 5,5'-Methylenedisalicylic acid122-25-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Monoperoxyphthalic acid2311-91-3 2-Hydroxy-1,3-benzenedicarboxylic acid606-19-9 4-Hydroxyphthalic acid610-35-5 5-Hydroxyisophthalic acid618-83-7 2-Hydroxyterephthalic acid636-94-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook