Methyl 4-formylbenzoate

C9H8O3CAS 1571-08-0164.16 g/mol

Open in Covalent MOL file
OOO
AldehydeEster

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
Melting point
62–63 °C
Boiling point
135 °C (at 12 Torr)
Water solubility
< 1 g/L (22.2 °C)
logP
1.29Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
1571-08-0
SMILES
COC(=O)c1ccc(C=O)cc1
InChIKey
FEIOASZZURHTHB-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3

Weigh it out

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Names and synonyms

15 names · show all
  • Benzoic acid, 4-formyl-, methyl ester
  • Terephthalaldehydic acid, methyl ester
  • Methyl p-formylbenzoate
  • p-Formylbenzoic acid methyl ester
  • 4-(Methoxycarbonyl)benzaldehyde
  • 4-Carbomethoxybenzaldehyde
  • Methyl benzaldehyde-4-carboxylate
  • 4-Carboxybenzaldehyde methyl ester
  • p-Carbomethoxybenzaldehyde
  • p-(Methoxycarbonyl)benzaldehyde
  • Methyl terephthalaldehydate
  • 4-Formylbenzoic acid methyl ester
  • Para(methoxycarbonyl)benzaldehyde
  • 4-Formylbenzoic methyl ester
  • NSC 28459

Work with Methyl 4-formylbenzoate

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

Dimethyl terephthalate120-61-669 % similar Methyl 3-formylbenzoate52178-50-465 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-562 % similar Methyl 6-formylpyridine-3-carboxylate10165-86-358 % similar Methyl 5-formylpyridine-2-carboxylate55876-91-058 % similar Methyl p-toluate99-75-258 % similar Methyl 4-formyl-2-methylbenzoate74733-23-657 % similar Methyl benzoate93-58-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Carbic anhydride129-64-6 trans-3-Hydroxycinnamic acid14755-02-3 Methyl phenylglyoxylate15206-55-0 Phenylpyruvic acid156-06-9 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 7-Methoxy-3H-isobenzofuran-1-one28281-58-5 2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde29668-44-8

Elsewhere

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