1-(2-bromophenyl)-4,4-dimethylpentan-3-one

• ChemBase ID: 267821
• Molecular Formular: C13H17BrO
• Molecular Mass: 269.17748
• Monoisotopic Mass: 268.04627716
• SMILES: C(=O)(C(C)(C)C)CCc1c(Br)cccc1
• Canonical SMILES: O=C(C(C)(C)C)CCc1ccccc1Br
• InChI: InChI=1S/C13H17BrO/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
• InChIKey: KYYOFMHRKRNDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-4,4-dimethylpentan-3-one
• IUPAC Traditional name: 1-(2-bromophenyl)-4,4-dimethylpentan-3-one
• Synonyms: 1-(2-bromophenyl)-4,4-dimethylpentan-3-one

Database IDs

• MDL Number: MFCD11655217
• PubChem SID: 164323731
• PubChem CID: 43175830

CALCULATED PROPERTIES

• Acid pKa: 19.787579
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9534774
• LogD (pH = 7.4): 4.9534774
• Log P: 4.9534774
• Molar Refractivity: 66.8429 cm^3
• Polarizability: 25.992416 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.209

Product Information

• Purity: 95%