chempirical

1,4-Benzenedicarboxaldehyde

C8H6O2CAS 623-27-8134.13 g/mol

Open in Covalent MOL file
OO
Aldehyde

Properties

Molecular formula
C8H6O2
Molar mass
134.13 g/mol
Exact mass
134.0368 Da
Density
1.52 g/mL
Melting point
117 °C
Boiling point
246 °C
Flash point
76 °C (closed cup)
Water solubility
200 mg/L (25 °C)
logP
1.31Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
623-27-8
SMILES
O=Cc1ccc(C=O)cc1
InChIKey
KUCOHFSKRZZVRO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H

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Names and synonyms

17 names · show all
  • Terephthalaldehyde
  • Terephthalic aldehyde
  • 1,4-Diformylbenzene
  • p-Benzenedicarboxaldehyde
  • 4-Formylbenzaldehyde
  • p-Formylbenzaldehyde
  • Terephthaldialdehyde
  • 1,4-Benzenedialdehyde
  • 1,4-Benzenedicarbaldehyde
  • p-Phthaldialdehyde
  • p-Benzenedialdehyde
  • p-Diformylbenzene
  • NSC 13395
  • Terephthaldicarbaldehyde
  • 1,4-Terephthaldicarbaldehyde
  • TPAL
  • Terephthal

Reactions

Work with 1,4-Benzenedicarboxaldehyde

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

[1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-880 % similar Benzaldehyde100-52-769 % similar 4-Methylbenzaldehyde104-87-067 % similar 4-Chlorobenzaldehyde104-88-167 % similar 4-Bromobenzaldehyde1122-91-467 % similar 1,3,5-Tris(4-formylphenyl)benzene118688-53-267 % similar Tris(4-formylphenyl)amine119001-43-367 % similar 4-Hydroxybenzaldehyde123-08-067 % 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 Isophthalaldehyde626-19-7 Phthalaldehyde643-79-8 Coumaranone7169-34-8 Phthalide87-41-2

Elsewhere

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