3-(4-bromophenoxy)propan-1-ol

• ChemBase ID: 275160
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(Br)ccc(cc1)OCCCO
• Canonical SMILES: OCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,11H,1,6-7H2
• InChIKey: PFKPRUNICVIARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)propan-1-ol
• IUPAC Traditional name: 3-(4-bromophenoxy)propan-1-ol
• Synonyms: 3-(4-bromophenoxy)propan-1-ol

Database IDs

• MDL Number: MFCD11614020
• PubChem SID: 164331070
• PubChem CID: 18761018

CALCULATED PROPERTIES

• Acid pKa: 15.898743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9541849
• LogD (pH = 7.4): 1.9541849
• Log P: 1.9541849
• Molar Refractivity: 51.3017 cm^3
• Polarizability: 19.973562 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%