chempirical

1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid

C9H6O4CAS 4792-29-4178.14 g/mol

Open in Covalent MOL file
OHOOO
Carboxylic acidEsterLactone

Properties

Molecular formula
C9H6O4
Molar mass
178.14 g/mol
Exact mass
178.0266 Da
logP
1.06Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4792-29-4
SMILES
O=C(O)c1ccc2c(c1)COC2=O
InChIKey
QTWUWCFGWYYRRL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)

Weigh it out

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

Names and synonyms

6 names
  • 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-
  • 5-Phthalancarboxylic acid, 1-oxo-
  • 1,4-Benzenedicarboxylic acid, (hydroxymethyl)-, γ-lactone
  • Phthalide-5-carboxylic acid
  • 5-Carboxyphthalide
  • 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid

Work with 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic 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

Trimellitic anhydride552-30-757 % similar 5-Bromophthalide64169-34-255 % similar 5-Aminophthalide65399-05-555 % similar 5,6,7,8-Tetrahydro-2-naphthoic acid1131-63-154 % similar 5-Phenoxy-1(3H)-isobenzofuranone57830-14-554 % similar Trimellitic acid528-44-951 % similar 5-Cyanophthalide82104-74-351 % similar Phthalide87-41-250 % similar

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

Same formula

Aesculetin305-01-1 5,7-Dihydroxychromone31721-94-5 Ninhydrin485-47-2 Daphnetin486-35-1

Elsewhere

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