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

• ChemBase ID: 240054
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: C(=O)(c1ccc(cc1)CC)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C10H11BrO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: XNYSPDGJBPTDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-ethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-ethylphenyl)ethanone
• Synonyms: 2-bromo-1-(4-ethylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00981997
• PubChem SID: 164295964
• PubChem CID: 12401951

CALCULATED PROPERTIES

• Acid pKa: 15.63206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2117224
• LogD (pH = 7.4): 3.2117224
• Log P: 3.2117224
• Molar Refractivity: 53.8397 cm^3
• Polarizability: 20.333035 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%