2-bromo-1-(4-pentylphenyl)ethan-1-one

• ChemBase ID: 79968
• Molecular Formular: C13H17BrO
• Molecular Mass: 269.17748
• Monoisotopic Mass: 268.04627716
• SMILES: O=C(c1ccc(cc1)CCCCC)CBr
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C13H17BrO/c1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14/h6-9H,2-5,10H2,1H3
• InChIKey: AVYNDJWQMUOSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-pentylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-pentylphenyl)ethanone
• Synonyms: 2-Bromo-1-[4-(pent-1-yl)phenyl]ethan-1-one; 2-Bromo-4'-(pent-1-yl)acetophenone; 4-(Pent-1-yl)phenacyl bromide; 2-bromo-1-(4-pentylphenyl)ethan-1-one; 2-bromo-1-(4-pentylphenyl)ethanone

Database IDs

• CAS Number: 64328-68-3
• MDL Number: MFCD00218837
• PubChem SID: 162044731
• PubChem CID: 2775670

CALCULATED PROPERTIES

• Acid pKa: 15.627849
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5454283
• LogD (pH = 7.4): 4.5454283
• Log P: 4.5454283
• Molar Refractivity: 67.6427 cm^3
• Polarizability: 25.8069 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.449

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%