4-Carboxybenzaldehyde

C8H6O3CAS 619-66-9150.13 g/mol

Open in Covalent MOL file
OOOH
AldehydeCarboxylic acid

Properties

Molecular formula
C8H6O3
Molar mass
150.13 g/mol
Exact mass
150.0317 Da
Melting point
256 °C
logP
1.20Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 54 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
619-66-9
SMILES
O=Cc1ccc(C(=O)O)cc1
InChIKey
GOUHYARYYWKXHS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 9.98 (s, 1H), 8.43 (d, J = 7.7 Hz, 2H), 8.10 (d, J = 7.7 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 172.7, 141.8, 136.3, 130.5, 129.5.
[M + H]+
[M + H]+ Calcd for C8H7O3 151.0390
[M + Na]+
[M + Na]+ Calcd for C8H6NaO3 173.0209
[M − H]−
[M − H]− Calcd for C8H5O3 149.0244
Elemental analysis
Anal. Calcd for C8H6O3: C, 64.00; H, 4.03.

Weigh it out

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

Names and synonyms

11 names
  • Benzoic acid, 4-formyl-
  • Terephthalaldehydic acid
  • 4-Formylbenzoic acid
  • p-Formylbenzoic acid
  • p-Carboxybenzaldehyde
  • Terephthaldehydic acid
  • 4-Carboxylbenzaldehyde
  • NSC 15797
  • Terephthalaldehyde acid
  • p-Benzoic acid aldehyde
  • 4-CBA

Work with 4-Carboxybenzaldehyde

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-269 % similar 4,4'-Stilbenedicarboxylic acid133005-88-669 % similar Terephthalic acid100-21-065 % similar 4-Vinylbenzoic acid1075-49-662 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-658 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-458 % similar 4,4',4'',4'''-(Ethene-1,1,2,2-tetrayl)tetrabenzaldehyde2170451-48-458 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Carboxybenzaldehyde119-67-5 Piperonal120-57-0 Homogentisic acid lactone2688-48-4 4-Hydroxyisophthalaldehyde3328-70-9 5-Hydroxyphthalide55104-35-3 Phenylglyoxylic acid611-73-4 3-Formylbenzoic acid619-21-6 6-Hydroxy-2H-benzofuran-3-one6272-26-0

Elsewhere

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