1-[4-(4-bromophenoxy)phenyl]ethan-1-ol

• ChemBase ID: 273479
• Molecular Formular: C14H13BrO2
• Molecular Mass: 293.15582
• Monoisotopic Mass: 292.00989166
• SMILES: c1(ccc(Oc2ccc(Br)cc2)cc1)C(O)C
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1)C(O)C
• InChI: InChI=1S/C14H13BrO2/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-10,16H,1H3
• InChIKey: SFJUQOXPLWPNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-bromophenoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-(4-bromophenoxy)phenyl]ethanol
• Synonyms: 1-[4-(4-bromophenoxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12422596
• PubChem SID: 164329389
• PubChem CID: 43506431

CALCULATED PROPERTIES

• Acid pKa: 14.790921
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.891511
• LogD (pH = 7.4): 3.891511
• Log P: 3.891511
• Molar Refractivity: 71.1563 cm^3
• Polarizability: 27.6673 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%