Methyl 5-formylsalicylate

C9H8O4CAS 41489-76-3180.16 g/mol

Open in Covalent MOL file
OOOHO
AldehydeEsterPhenol

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
Melting point
66–68 °C
logP
0.99Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 4
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
41489-76-3
SMILES
COC(=O)c1cc(C=O)ccc1O
InChIKey
XJKWVPNWHOCFBR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-5,11H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 5-formyl-2-hydroxy-, methyl ester
  • Isophthalaldehydic acid, 6-hydroxy-, methyl ester
  • Methyl 3-formyl-6-hydroxybenzoate
  • 5-Formyl-2-hydroxybenzoic acid methyl ester
  • Methyl 5-formyl-2-hydroxybenzoate
  • Methyl 2-hydroxy-5-formylbenzoate
  • 3-Methoxycarbonyl-4-hydroxybenzaldehyde

Work with Methyl 5-formylsalicylate

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

Methyl 5-formyl-2-methoxybenzoate78515-16-965 % similar Methyl 2,5-dihydroxybenzoate2150-46-163 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-063 % similar Methyl 4-formyl-2-methylbenzoate74733-23-663 % similar Methyl 5-methylsalicylate22717-57-362 % similar Methyl 5-methoxysalicylate2905-82-060 % similar Methyl 5-fluoro-2-hydroxybenzoate391-92-460 % similar Methyl 5-iodosalicylate4068-75-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Acetylsalicylic acid13110-96-8 p-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 Mono-methyl isophthalate1877-71-0 (4-Formylphenoxy)acetic acid22042-71-3 p-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0

Elsewhere

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