chempirical

3-Formyl-4-hydroxybenzoic acid

C8H6O4CAS 584-87-2166.13 g/mol

Open in Covalent MOL file
OOHOOH
AldehydeCarboxylic acidPhenol

Properties

Molecular formula
C8H6O4
Molar mass
166.13 g/mol
Exact mass
166.0266 Da
logP
0.90Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
584-87-2
SMILES
C1=CC(=C(C=C1C(=O)O)C=O)O
InChIKey
NXZBZWZORYEIJL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)

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Names and synonyms

1 names
  • 4-Hydroxy-5-formylbenzoic acid

Work with 3-Formyl-4-hydroxybenzoic acid

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-Fluoro-3-formyl-benzoic acid845885-90-764 % similar 3-Bromo-4-formylbenzoic acid91760-66-664 % similar Protocatechuic acid99-50-363 % similar 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde115787-50-361 % similar Methyl 3-formyl-4-hydroxybenzoate24589-99-959 % similar 4-Hydroxyisophthalic acid636-46-459 % similar 3-Bromo-4-hydroxybenzoic acid14348-41-556 % similar 3-Amino-4-hydroxybenzoic acid1571-72-856 % similar

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

Same formula

Terephthalic acid100-21-0 Isophthalic acid121-91-5 2,5-Dihydroxy-1,4-benzenedicarboxaldehyde1951-36-6 1,3-Benzodioxole-4-carboxylic acid5768-39-8 exo-5,6-Dehydronorcantharidin6118-51-0 5-Formylsalicylic acid616-76-2 Phthalic acid88-99-3 1,3-Benzodioxole-5-carboxylic acid94-53-1

Elsewhere

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