1-Indanone-6-carboxylic acid

C10H8O3CAS 60031-08-5176.17 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C10H8O3
Molar mass
176.17 g/mol
Exact mass
176.0473 Da
logP
1.51Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
60031-08-5
SMILES
C1CC(=O)C2=C1C=CC(=C2)C(=O)O
InChIKey
BIABIACQHKYEEB-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h1-2,5H,3-4H2,(H,12,13)

Weigh it out

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

Work with 1-Indanone-6-carboxylic 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

6-Hydroxy-1-indanone62803-47-858 % similar 5,6,7,8-Tetrahydro-2-naphthoic acid1131-63-156 % similar 6-Chloro-1-indanone14548-38-054 % similar 6-Bromoindanone14548-39-154 % similar 6-Fluoro-1-indanone1481-32-954 % similar 6-Methyl-1-indanone24623-20-954 % similar Trimellitic acid528-44-953 % similar 6-Methoxy-1-indanone13623-25-150 % 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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