chempirical

Phthalide

C8H6O2CAS 87-41-2134.13 g/mol

Open in Covalent MOL file
OO
EsterLactone

Properties

Molecular formula
C8H6O2
Molar mass
134.13 g/mol
Exact mass
134.0368 Da
Density
1.1636 g/mL (at 99.1 °C)
Melting point
75 °C
Boiling point
290 °C
logP
1.36Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 304 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
87-41-2
SMILES
O=C1OCc2ccccc21
InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

Weigh it out

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

Names and synonyms

8 names
  • 1(3H)-Isobenzofuranone
  • 1-Phthalanone
  • 2-Hydroxymethylbenzoic acid γ-lactone
  • Phthalolactone
  • NSC 1469
  • 3H-Isobenzofuran-1-one
  • 2-Benzofuran-1(3H)-one
  • 1,3-Dihydro-2-benzofuran-1-one

Work with Phthalide

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

3,4-Dihydroisocoumarin4702-34-566 % similar Benzyl phthalate523-31-962 % similar 5-Phenoxy-1(3H)-isobenzofuranone57830-14-557 % similar 6-Bromo-3 H-isobenzofuran-1-one19477-73-755 % similar 5-Hydroxyphthalide55104-35-355 % similar 6-Aminophthalide57319-65-055 % similar 5-Bromophthalide64169-34-255 % similar 5-Aminophthalide65399-05-555 % similar

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

Same formula

Phenylglyoxal1074-12-0 5-Benzofuranol13196-10-6 2(3H)-Benzofuranone553-86-6 1,4-Benzenedicarboxaldehyde623-27-8 Isophthalaldehyde626-19-7 Phthalaldehyde643-79-8 Coumaranone7169-34-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia