4-bromopentanoic acid

• ChemBase ID: 245643
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(=O)(CCC(Br)C)O
• Canonical SMILES: CC(CCC(=O)O)Br
• InChI: InChI=1S/C5H9BrO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: XILQGXZARXHSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopentanoic acid
• IUPAC Traditional name: 4-bromopentanoic acid
• Synonyms: 4-bromopentanoic acid

Database IDs

• MDL Number: MFCD20621349
• PubChem SID: 164301553
• PubChem CID: 15570370

CALCULATED PROPERTIES

• Acid pKa: 3.685293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37127206
• LogD (pH = 7.4): -1.8695965
• Log P: 1.4417423
• Molar Refractivity: 34.2536 cm^3
• Polarizability: 13.417355 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%