chempirical

2(3H)-Benzofuranone

C8H6O2CAS 553-86-6134.13 g/mol

Open in Covalent MOL file
OO
EsterLactone

Properties

Molecular formula
C8H6O2
Molar mass
134.13 g/mol
Exact mass
134.0368 Da
Melting point
50 °C
Boiling point
249 °C
logP
1.15Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
553-86-6
SMILES
O=C1Cc2ccccc2O1
InChIKey
ACZGCWSMSTYWDQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

Weigh it out

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

Names and synonyms

13 names · show all
  • Acetic acid, (o-hydroxyphenyl)-, γ-lactone
  • Isophthalide
  • Benzeneacetic acid, 2-hydroxy-, γ-lactone
  • o-Hydroxyphenylacetic acid γ-lactone
  • α-Coumaranone
  • Benzo[b]furan-2(3H)-one
  • 2,3-Dihydrobenzofuran-2-one
  • Cumaranone
  • 2-Coumarone
  • 2-Coumaranone
  • 3H-Benzofuran-2-one
  • NSC 227414
  • 2-Benzofuranone

Work with 2(3H)-Benzofuranone

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

Dihydrocoumarin119-84-664 % similar Methyl 2-methoxybenzeneacetate27798-60-359 % similar 3-Isochromanone4385-35-755 % similar Homogentisic acid lactone2688-48-453 % similar Homophthalic anhydride703-59-350 % similar 1-(2-Methoxyphenyl)-2-propanone5211-62-147 % similar Methyl 2-(2-bromophenyl)acetate57486-69-847 % similar Methyl (2-hydroxyphenyl)acetate22446-37-346 % similar

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

Same formula

Phenylglyoxal1074-12-0 5-Benzofuranol13196-10-6 1,4-Benzenedicarboxaldehyde623-27-8 Isophthalaldehyde626-19-7 Phthalaldehyde643-79-8 Coumaranone7169-34-8 Phthalide87-41-2

Elsewhere

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