3-(2-bromophenoxy)propan-1-ol

• ChemBase ID: 275162
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(OCCCO)cccc1)Br
• Canonical SMILES: OCCCOc1ccccc1Br
• InChI: InChI=1S/C9H11BrO2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,11H,3,6-7H2
• InChIKey: VCPDWUFXIQUZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenoxy)propan-1-ol
• IUPAC Traditional name: 3-(2-bromophenoxy)propan-1-ol
• Synonyms: 3-(2-bromophenoxy)propan-1-ol

Database IDs

• MDL Number: MFCD11614018
• PubChem SID: 164331072
• PubChem CID: 28351716

CALCULATED PROPERTIES

• Acid pKa: 15.898742
• 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: 19.98076 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%