4-(Acetyloxy)benzaldehyde

C9H8O3CAS 878-00-2164.16 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
213 °C
Boiling point
138 °C (at 12 Torr)
logP
1.42Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 57 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
878-00-2
SMILES
CC(=O)Oc1ccc(C=O)cc1
InChIKey
SEVSMVUOKAMPDO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3

Weigh it out

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Names and synonyms

8 names
  • Benzaldehyde, 4-(acetyloxy)-
  • Benzaldehyde, p-hydroxy-, acetate
  • p-Acetoxybenzaldehyde
  • 4-Acetoxybenzaldehyde
  • p-Hydroxybenzaldehyde acetate
  • 4-Formylphenyl acetate
  • NSC 40537
  • Acetic acid 4-formylphenyl ester

Work with 4-(Acetyloxy)benzaldehyde

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

Hydroquinone diacetate1205-91-069 % similar 4-Ethenylphenyl acetate2628-16-266 % similar 3-(Acetyloxy)benzaldehyde34231-78-265 % similar 4,4'-Diacetoxybiphenyl32604-29-862 % similar Acetyl-trans-resveratrol42206-94-062 % similar 4-Methylphenyl acetate140-39-658 % similar 4-(1-Oxopropoxy)benzaldehyde50262-48-157 % similar 3-[4-(Acetyloxy)phenyl]-2-propenoic acid15486-19-857 % 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 Methyl 4-formylbenzoate1571-08-0 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 7-Methoxy-3H-isobenzofuran-1-one28281-58-5

Elsewhere

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