4-(3-bromophenoxy)butanoic acid

• ChemBase ID: 230942
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(O)CCCOc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)Br
• InChI: InChI=1S/C10H11BrO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2,(H,12,13)
• InChIKey: RXSVWPIIUXAGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-bromophenoxy)butanoic acid
• Synonyms: 4-(3-Bromo-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD03964613
• PubChem SID: 164286852
• PubChem CID: 2384414

CALCULATED PROPERTIES

• Acid pKa: 3.3490868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45180896
• LogD (pH = 7.4): -0.8272473
• Log P: 2.5879843
• Molar Refractivity: 55.683 cm^3
• Polarizability: 21.789831 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%