[(phenylmercurio)oxy]boronic acid

• ChemBase ID: 128933
• Molecular Formular: C6H7BHgO3
• Molecular Mass: 338.51898
• Monoisotopic Mass: 340.01946748
• SMILES: OB(O)O[Hg]c1ccccc1
• Canonical SMILES: OB(O[Hg]c1ccccc1)O
• InChI: InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1
• InChIKey: VUXSPDNLYQTOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(phenylmercurio)oxy]boronic acid
• IUPAC Traditional name: phenylmercuric borate
• Synonyms: Merfen; Phenylmercuric borate

Database IDs

• CAS Number: 102-98-7
• EC Number: 203-068-1
• PubChem SID: 162223235
• PubChem CID: 16683761; 7627
• ATC CODE: D08AK02
• Chemspider ID: 21106367
• Wikipedia Title: Phenylmercuric_borate

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.2008957
• LogD (pH = 7.4): 1.192793
• Log P: 1.201
• Molar Refractivity: 31.9537 cm^3
• Polarizability: 21.62973 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.117091
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 112-113 °C