2-(4-bromophenoxy)butanoic acid

• ChemBase ID: 25694
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(C(Oc1ccc(Br)cc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO3/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
• InChIKey: SOOHCBKDVIPIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02295731
• PubChem SID: 160989001
• PubChem CID: 15744116

CALCULATED PROPERTIES

• Acid pKa: 2.8643928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5691737
• LogD (pH = 7.4): -0.33504504
• Log P: 3.153597
• Molar Refractivity: 55.2465 cm^3
• Polarizability: 21.788914 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false