(4-bromophenoxy)phosphonic acid

• ChemBase ID: 111682
• Molecular Formular: C6H6BrO4P
• Molecular Mass: 252.987201
• Monoisotopic Mass: 251.9187073
• SMILES: OP(=O)(O)Oc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)OP(=O)(O)O
• InChI: InChI=1S/C6H6BrO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: OFOAURWODIBXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenoxy)phosphonic acid
• IUPAC Traditional name: 4-bromophenoxyphosphonic acid
• Synonyms: p-BROMOPHENYL PHOSPHATE, BARIUM SALT

Database IDs

• PubChem SID: 162106635
• PubChem CID: 14824511

CALCULATED PROPERTIES

• Acid pKa: 1.7883216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5962181
• LogD (pH = 7.4): -1.3251935
• Log P: 1.784568
• Molar Refractivity: 46.5346 cm^3
• Polarizability: 18.389044 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220352

MP Biomedicals Rare Chemical collection