4-bromo-2-[(diphenylphosphoroso)(hydroxy)methyl]phenol

• ChemBase ID: 80819
• Molecular Formular: C19H16BrO3P
• Molecular Mass: 403.206301
• Monoisotopic Mass: 402.002043
• SMILES: Oc1c(cc(cc1)Br)C(P(=O)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: Brc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)O)O
• InChI: InChI=1S/C19H16BrO3P/c20-14-11-12-18(21)17(13-14)19(22)24(23,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19,21-22H
• InChIKey: JXLJWSZGBLTSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(diphenylphosphoroso)(hydroxy)methyl]phenol
• IUPAC Traditional name: 4-bromo-2-[(diphenylphosphoroso)(hydroxy)methyl]phenol
• Synonyms: 4-Bromo-2-[(diphenylphosphoryl)(hydroxy)methyl]phenol

Database IDs

• MDL Number: MFCD00118216
• PubChem SID: 162067938
• PubChem CID: 2776629

CALCULATED PROPERTIES

• Acid pKa: 9.346451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9701385
• LogD (pH = 7.4): 4.9653277
• Log P: 4.9702
• Molar Refractivity: 98.6278 cm^3
• Polarizability: 38.704144 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant