3-Oxo-1-indancarboxylic acid

C10H8O3CAS 29427-69-8176.17 g/mol

Open in Covalent MOL file
OOHO
Carboxylic acidKetone

Properties

Molecular formula
C10H8O3
Molar mass
176.17 g/mol
Exact mass
176.0473 Da
Melting point
84 °C
logP
1.44Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
29427-69-8
SMILES
O=C1CC(C(=O)O)c2ccccc21
InChIKey
HXLJFMRZKCSTQD-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)

Weigh it out

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

Names and synonyms

8 names
  • 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
  • 1-Indancarboxylic acid, 3-oxo-
  • 2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
  • (±)-2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
  • (RS)-1-Carboxy-3-indanone
  • NSC 225078
  • 3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid
  • 3-Oxo-1,2-dihydroindene-1-carboxylic acid

Work with 3-Oxo-1-indancarboxylic 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

3-Methylindan-1-one6072-57-753 % similar (±)-3-Phenyl-1-indanone16618-72-751 % similar D-Kynurenine13441-51-550 % similar L-Kynurenine2922-83-050 % similar Kynurenine343-65-750 % similar Indoline-3-carboxylic acid39891-70-849 % similar 1,2,3,4-Tetrahydro-1-naphthoic acid1914-65-448 % similar (+)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid23357-47-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenylsuccinic anhydride1131-15-3 2-Formylcinnamic acid130036-17-8 4-Hydroxy-6-methylcoumarin13252-83-0 4-Methoxycourmarin20280-81-3 2H-Chromene-3-carboxylic acid22649-28-1 3-(4-Formylphenyl)-2-propenoic acid23359-08-2 6-Hydroxy-4-methylcoumarin2373-31-1 3-Methyl-1-benzofuran-2-carboxylic acid24673-56-1

Elsewhere

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