1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid

C10H8O4CAS 4743-58-2192.17 g/mol

Open in Covalent MOL file
OHOOO
Carboxylic acidEsterLactone

Properties

Molecular formula
C10H8O4
Molar mass
192.17 g/mol
Exact mass
192.0423 Da
Melting point
151 °C
logP
1.37Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4743-58-2
SMILES
O=C(O)CC1OC(=O)c2ccccc21
InChIKey
FJWKEFBYCZSVNZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)

Weigh it out

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

Names and synonyms

8 names
  • 1-Isobenzofuranacetic acid, 1,3-dihydro-3-oxo-
  • 1-Phthalanacetic acid, 3-oxo-
  • 3-Phthalideacetic acid
  • Benzenepropanoic acid, 2-carboxy-β-hydroxy-, γ-lactone
  • (3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
  • 2-(3-Oxo-1H-2-benzofuran-1-yl)acetic acid
  • 2-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
  • 2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)acetic acid

Work with 1,3-Dihydro-3-oxo-1-isobenzofuranacetic 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

Butylphthalide6066-49-555 % similar Fluorene-9-acetic acid6284-80-649 % similar 3-Bromophthalide6940-49-449 % similar 3-Phenylphthalide5398-11-848 % similar 3-Phenylglutaric acid4165-96-244 % similar Diphenylpropionic acid606-83-744 % similar 2-(2,3-Dihydro-1H-inden-2-yl)acetic Acid37868-26-143 % similar β-Amino-2-chlorobenzenepropanoic acid68208-20-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Noreugenin1013-69-0 5-Methoxybenzofuran-2-carboxylic acid10242-08-7 4-(2-Carboxyethenyl)benzoic acid19675-63-9 5,7-Dihydroxy-4-methylcoumarin2107-76-8 7,8-Dihydroxy-4-methylcoumarin2107-77-9 2-Ethenylbenzene-1,4-dicarboxylic acid216431-29-7 Methyl 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylate23405-32-5 3′,4′-Methylenedioxycinnamic acid2373-80-0

Elsewhere

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