chempirical

Isophthalaldehyde

C8H6O2CAS 626-19-7134.13 g/mol

Open in Covalent MOL file
OO
Aldehyde

Properties

Molecular formula
C8H6O2
Molar mass
134.13 g/mol
Exact mass
134.0368 Da
Melting point
89.5 °C
Boiling point
246 °C
Water solubility
slightly soluble
logP
1.31Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
626-19-7
SMILES
O=Cc1cccc(C=O)c1
InChIKey
IZALUMVGBVKPJD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H

Weigh it out

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Names and synonyms

15 names · show all
  • 1,3-Benzenedicarboxaldehyde
  • m-Phthalaldehyde
  • 3-Formylbenzaldehyde
  • m-Benzenedicarboxaldehyde
  • Benzene-1,3-dicarbaldehyde
  • m-Benzenedialdehyde
  • 1,3-Benzenedialdehyde
  • Isophthaldehyde
  • m-Formylbenzaldehyde
  • Isophthaldialdehyde
  • m-Diformylbenzene
  • m-Benzenedicarbaldehyde
  • NSC 5092
  • 1,3-Diformylbenzene
  • Isophthal

Reactions

Work with Isophthalaldehyde

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-Fluorobenzaldehyde456-48-468 % similar 3-Chlorobenzaldehyde587-04-268 % similar 3-Hydroxybenzaldehyde100-83-465 % similar [1,1′-Biphenyl]-3-carboxaldehyde1204-60-065 % similar 3-Bromobenzaldehyde3132-99-865 % similar 3-Methylbenzaldehyde620-23-565 % similar 3-Iodobenzaldehyde696-41-365 % similar 1,3,5-Benzenetricarboxaldehyde3163-76-665 % 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 Phthalaldehyde643-79-8 Coumaranone7169-34-8 Phthalide87-41-2

Elsewhere

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