1-[2-(3-bromo-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

• ChemBase ID: 162825
• Molecular Formular: C18H19BrO3
• Molecular Mass: 363.24566
• Monoisotopic Mass: 362.05175647
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC(O)CBr
• Canonical SMILES: BrCC(COc1ccccc1C(=O)CCc1ccccc1)O
• InChI: InChI=1S/C18H19BrO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13H2
• InChIKey: PRQKSWPBFZCKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-bromo-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[2-(3-bromo-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
• Synonyms: 2-(2’-Hydroxy-3’-bromopropoxy)-3-phenylpropiophenone; 1-[2-(3-Bromo-2-hydroxypropoxy)phenyl]-3-phenyl-1-propanone

Database IDs

• CAS Number: 93885-34-8
• PubChem SID: 162256960
• PubChem CID: 45038451

CALCULATED PROPERTIES

• Acid pKa: 13.637787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8717806
• LogD (pH = 7.4): 3.8717804
• Log P: 3.8717806
• Molar Refractivity: 90.5362 cm^3
• Polarizability: 34.948433 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Yellow Oil