chempirical

Coumarin

C9H6O2CAS 91-64-5146.14 g/mol

Open in Covalent MOL file
OO

Properties

Molecular formula
C9H6O2
Molar mass
146.14 g/mol
Exact mass
146.0368 Da
Density
0.935 g/mL (at 20 °C)
Melting point
71 °C
Boiling point
301.71 °C
Flash point
150 °C
Water solubility
1.9 g/L
logP
1.79Crippen estimate
Polar surface area
30.2 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2,825 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P316, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number
91-64-5
SMILES
O=c1ccc2ccccc2o1
InChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

Weigh it out

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

Names and synonyms

15 names · show all
  • 2H-1-Benzopyran-2-one
  • 1,2-Benzopyrone
  • cis-o-Coumarinic acid lactone
  • Coumarinic anhydride
  • o-Hydroxycinnamic acid lactone
  • Tonka bean camphor
  • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, δ-lactone
  • Benzo-α-pyrone
  • Rattex
  • 5,6-Benzo-2-pyrone
  • NSC 8774
  • 2-Chromenone
  • 2H-Chromen-2-one
  • 2H-Benzopyran-2-one
  • Lympedim

Work with Coumarin

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Methylcoumarin2445-83-253 % similar Umbelliferone93-35-653 % similar 6-Hydroxycoumarin6093-68-152 % similar 6-Methylcoumarin92-48-852 % similar 6-Formaldehydecoumarin51690-26-748 % similar Herniarin531-59-948 % similar Aesculetin305-01-148 % similar 6-Aminocoumarin hydrochloride63989-79-747 % similar

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

Same formula

1-Benzofuran-5-carbaldehyde10035-16-2 4-Ethynylbenzoic acid10602-00-3 1,2-Indandione16214-27-0 2-Benzofurancarboxaldehyde4265-16-1 Chromone491-38-3 1,3-Indandione606-23-5 Phenylpropiolic acid637-44-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia