5-(4-bromophenoxy)pentanoic acid

• ChemBase ID: 272234
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: C(=O)(O)CCCCOc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)
• InChIKey: KACNEIIGTGEGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxy)pentanoic acid
• IUPAC Traditional name: 5-(4-bromophenoxy)pentanoic acid
• Synonyms: 5-(4-bromophenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD11192930
• PubChem SID: 164328144
• PubChem CID: 28971638

CALCULATED PROPERTIES

• Acid pKa: 4.1633105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.679085
• LogD (pH = 7.4): -0.025528716
• Log P: 3.0325532
• Molar Refractivity: 60.284 cm^3
• Polarizability: 23.598475 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%