benzenecarboperoxoic acid

• ChemBase ID: 128888
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: OOC(=O)c1ccccc1
• Canonical SMILES: OOC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H
• InChIKey: XCRBXWCUXJNEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarboperoxoic acid
• IUPAC Traditional name: peroxybenzoic acid
• Synonyms: Peroxybenzoic acid

Database IDs

• CAS Number: 93-59-4
• PubChem SID: 162223191
• PubChem CID: 523077
• Wikipedia Title: Peroxybenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 7.4618993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7451694
• LogD (pH = 7.4): 1.4802629
• Log P: 1.7498649
• Molar Refractivity: 34.9512 cm^3
• Polarizability: 13.550499 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41–42 °C
• pKa: 7.8