chempirical

Acetozone

C9H8O4CAS 644-31-5180.16 g/mol

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Peroxide

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
Melting point
37 °C
Boiling point
130 °C (at 19 Torr)
Water solubility
639 mg/L
logP
1.32Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

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
644-31-5
SMILES
CC(=O)OOC(=O)c1ccccc1
InChIKey
PDAVOLCVHOKLEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3

Weigh it out

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Names and synonyms

5 names
  • Peroxide, acetyl benzoyl
  • Acetyl benzoyl peroxide
  • Benzoyl acetyl peroxide
  • Benzozone
  • Trigonox P 50S

Work with Acetozone

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

Benzoyl peroxide94-36-072 % similar tert-Butyl peroxybenzoate614-45-955 % similar Benzoic anhydride93-97-054 % similar Methyl benzoate93-58-353 % similar 2-(Acetyloxy)-1-phenylethanone2243-35-849 % similar Ethyl benzoate93-89-048 % similar Isopropyl benzoate939-48-048 % similar Phenyl acetate122-79-248 % 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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