2-bromo-1-(3-ethylphenyl)ethan-1-one

• ChemBase ID: 89407
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O=C(c1cc(ccc1)CC)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)CC
• InChI: InChI=1S/C10H11BrO/c1-2-8-4-3-5-9(6-8)10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: VMTKCUQKZDFJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-ethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-ethylphenyl)ethanone
• Synonyms: 2-Bromo-3'-ethylacetophenone; 2-Bromo-1-(3-ethylphenyl)ethan-1-one; 3-Ethylphenacyl bromide

Database IDs

• MDL Number: MFCD03094666
• PubChem SID: 162076287
• PubChem CID: 2737473

CALCULATED PROPERTIES

• Acid pKa: 15.521792
• 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: 20.33307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant/Keep Cold