chempirical

Daphnetin

C9H6O4CAS 486-35-1178.14 g/mol

Open in Covalent MOL file
OOHHOO
Phenol

Properties

Molecular formula
C9H6O4
Molar mass
178.14 g/mol
Exact mass
178.0266 Da
Melting point
262 °C
logP
1.20Crippen estimate
Polar surface area
70.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
486-35-1
SMILES
O=c1ccc2ccc(O)c(O)c2o1
InChIKey
ATEFPOUAMCWAQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

Weigh it out

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

Names and synonyms

8 names
  • 2H-1-Benzopyran-2-one, 7,8-dihydroxy-
  • Coumarin, 7,8-dihydroxy-
  • 7,8-Dihydroxy-2H-1-benzopyran-2-one
  • Daphnetol
  • 7,8-Dihydroxycoumarin
  • Ruixiangsu
  • NSC 633563
  • 7,8-Dihydroxy-2H-chromen-2-one

Work with Daphnetin

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

Xanthotoxol2009-24-756 % similar 7,8-Dihydroxy-4-methylcoumarin2107-77-953 % similar Fraxetin574-84-551 % similar Isofraxidin486-21-545 % similar Scopoletin92-61-544 % similar Angelicin523-50-243 % similar Umbelliferone93-35-642 % similar Isoscopoletin776-86-340 % similar

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

Same formula

Aesculetin305-01-1 5,7-Dihydroxychromone31721-94-5 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid4792-29-4 Ninhydrin485-47-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook