chempirical

3-Acetylcoumarin

C11H8O3CAS 3949-36-8188.18 g/mol

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OOO
Ketone

Properties

Molecular formula
C11H8O3
Molar mass
188.18 g/mol
Exact mass
188.0473 Da
Melting point
276–278 °C
logP
2.00Crippen estimate
Polar surface area
47.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
3949-36-8
SMILES
CC(=O)c1cc2ccccc2oc1=O
InChIKey
CSPIFKKOBWYOEX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

Weigh it out

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

Names and synonyms

8 names
  • 2H-1-Benzopyran-2-one, 3-acetyl-
  • Coumarin, 3-acetyl-
  • 3-Acetyl-2H-1-benzopyran-2-one
  • 3-Acetylbenzopyran-2-one
  • NSC 31678
  • 3-Acetyl-2H-chromen-2-one
  • 3-Acetyl-chromen-2-one
  • 3-Acetylchromen-2-one

Work with 3-Acetylcoumarin

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

Coumarin-3-carboxylic acid531-81-763 % similar 2-Acetylbenzofuran1646-26-061 % similar 3-Aminocoumarin1635-31-050 % similar 3-Hydroxycoumarin939-19-550 % similar 3-Cyanocoumarin15119-34-348 % similar 1,2-Diacetylbenzene704-00-745 % similar Armillarisin A53696-74-545 % similar 2-Acetylnaphthalene93-08-345 % similar

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

Same formula

6-Hydroxy-2-naphthoic acid16712-64-4 2-Hydroxy-1-naphthoic acid2283-08-1 6-Hydroxy-1-naphthoic acid2437-17-4 Plumbagin481-42-5 1-Hydroxy-2-naphthoic acid86-48-6 3-Hydroxy-2-naphthoic acid92-70-6

Elsewhere

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