2-bromo-1-[4-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 162931
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1c(ccc(c1)C(=O)CBr)C(C)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H13BrO/c1-8(2)9-3-5-10(6-4-9)11(13)7-12/h3-6,8H,7H2,1-2H3
• InChIKey: ZSCDQVYYLJSTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-isopropylphenyl)ethanone
• Synonyms: 2-Bromo-1-[4-(1-methylethyl)phenyl]ethanone; 2-Bromo-1-(4-isopropylphenyl)ethanone; 2-Bromo-4'-isopropylacetophenone; 2-bromo-1-[4-(propan-2-yl)phenyl]ethan-1-one

Database IDs

• CAS Number: 51012-62-5
• MDL Number: MFCD09751221
• PubChem SID: 162257066
• PubChem CID: 14042756

CALCULATED PROPERTIES

• Acid pKa: 15.619778
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4987416
• LogD (pH = 7.4): 3.4987416
• Log P: 3.4987416
• Molar Refractivity: 58.3883 cm^3
• Polarizability: 22.154015 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%