1-(4-bromophenyl)pentan-3-one

• ChemBase ID: 264806
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: O=C(CCc1ccc(Br)cc1)CC
• Canonical SMILES: CCC(=O)CCc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: OJRCYJXPCRXMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pentan-3-one
• IUPAC Traditional name: 1-(4-bromophenyl)pentan-3-one
• Synonyms: 1-(4-bromophenyl)pentan-3-one

Database IDs

• MDL Number: MFCD11655248
• PubChem SID: 164320716
• PubChem CID: 43370362

CALCULATED PROPERTIES

• Acid pKa: 19.954952
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8544767
• LogD (pH = 7.4): 3.8544767
• Log P: 3.8544767
• Molar Refractivity: 57.7674 cm^3
• Polarizability: 22.336754 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%