4-(2-bromophenoxy)butanoic acid

• ChemBase ID: 258797
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(O)CCCOc1c(Br)cccc1
• Canonical SMILES: OC(=O)CCCOc1ccccc1Br
• InChI: InChI=1S/C10H11BrO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2,(H,12,13)
• InChIKey: RFXWFHPAPWPKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenoxy)butanoic acid
• IUPAC Traditional name: 4-(2-bromophenoxy)butanoic acid
• Synonyms: 4-(2-bromophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09706702
• PubChem SID: 164314707
• PubChem CID: 15070117

CALCULATED PROPERTIES

• Acid pKa: 3.333221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43670088
• LogD (pH = 7.4): -0.8308653
• Log P: 2.5879843
• Molar Refractivity: 55.683 cm^3
• Polarizability: 21.796627 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%