4-(4-bromophenoxy)butanoic acid

• ChemBase ID: 230974
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(O)CCCOc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: CAYLTZLOXKEIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55580-07-9
• MDL Number: MFCD03964634
• PubChem SID: 164286884
• PubChem CID: 2384454

CALCULATED PROPERTIES

• Acid pKa: 3.3594108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46164992
• LogD (pH = 7.4): -0.8248378
• Log P: 2.5879843
• Molar Refractivity: 55.683 cm^3
• Polarizability: 21.789526 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%