1-(2-bromophenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 311793
• Molecular Formular: C13H18BrNO3
• Molecular Mass: 316.19092
• Monoisotopic Mass: 315.04700544
• SMILES: N1(CC(COc2c(Br)cccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1ccccc1Br
• InChI: InChI=1S/C13H18BrNO3/c14-12-3-1-2-4-13(12)18-10-11(16)9-15-5-7-17-8-6-15/h1-4,11,16H,5-10H2
• InChIKey: DJYJGXAMWIYNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-bromophenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-bromophenoxy)-3-morpholin-4-ylpropan-2-ol

Database IDs

• CAS Number: 3575-62-0
• MDL Number: MFCD03237525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6670959
• LogD (pH = 7.4): 1.6965704
• Log P: 1.7541363
• Molar Refractivity: 73.2001 cm^3
• Polarizability: 28.830261 Å^3
• Polar Surface Area: 41.93 Å^2