4-(4-bromophenyl)butanoic acid

• ChemBase ID: 101752
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(O)CCCc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
• InChIKey: AGIIMNQWNPUJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35656-89-4
• MDL Number: MFCD00463170
• PubChem SID: 162088074
• PubChem CID: 252732

CALCULATED PROPERTIES

• Acid pKa: 3.6088178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.382033
• LogD (pH = 7.4): -0.07105809
• Log P: 3.268884
• Molar Refractivity: 54.1904 cm^3
• Polarizability: 21.035028 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%