chempirical

Guaiacol benzoate

C14H12O3CAS 531-37-3228.25 g/mol

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Properties

Molecular formula
C14H12O3
Molar mass
228.25 g/mol
Exact mass
228.0786 Da
Melting point
57.5 °C
Boiling point
205 °C (at 15 Torr)
logP
2.91Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
531-37-3
SMILES
COc1ccccc1OC(=O)c1ccccc1
InChIKey
IZYQCDNLUPLXOO-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3

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Names and synonyms

12 names
  • Phenol, 2-methoxy-, 1-benzoate
  • Phenol, o-methoxy-, benzoate
  • Phenol, 2-methoxy-, benzoate
  • o-Anisyl benzoate
  • Benzosol
  • Benzoylguaiacol
  • o-Methoxyphenyl benzoate
  • 2-Methoxyphenyl benzoate
  • Benzcaine
  • Guaiacyl benzoate
  • Benzoguaiacol
  • NSC 3795

Work with Guaiacol benzoate

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

Guaiacol carbonate553-17-361 % similar 1-[2-(Benzoyloxy)phenyl]ethanone4010-33-760 % similar Guacetisal55482-89-858 % similar Methyl benzoate93-58-355 % similar Phenyl benzoate93-99-255 % similar 2-Methoxybenzophenone2553-04-054 % similar 1,2-Dimethoxybenzene91-16-752 % similar Methyl 2-methoxybenzoate606-45-151 % similar

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

Same formula

Benzyl salicylate118-58-1 Oxybenzone131-57-7 2-(4-Phenylphenoxy)acetic acid13333-86-3 2-(Benzyloxy)benzoic acid14389-86-7 4-(Benzyloxy)benzoic acid1486-51-7 Desmethoxyyangonin15345-89-8 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid168618-47-1 Phenyl phenylmethyl carbonate28170-07-2

Elsewhere

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