5-(4-bromophenyl)pentanoic acid

• ChemBase ID: 259283
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(O)CCCCc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
• InChIKey: YWILUDBFIBDCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-bromophenyl)pentanoic acid
• Synonyms: 5-(4-bromophenyl)pentanoic acid

Database IDs

• MDL Number: MFCD09890955
• PubChem SID: 164315193
• PubChem CID: 10801119

CALCULATED PROPERTIES

• Acid pKa: 3.7870016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9987018
• LogD (pH = 7.4): 0.445149
• Log P: 3.7134528
• Molar Refractivity: 58.7914 cm^3
• Polarizability: 22.780357 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.674

Product Information

• Purity: 95%