4-(4-bromophenyl)butan-2-one

• ChemBase ID: 52297
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: CC(=O)CCc1ccc(cc1)Br
• Canonical SMILES: CC(=O)CCc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
• InChIKey: RCQQHTLGGMFKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)butan-2-one
• IUPAC Traditional name: 4-(4-bromophenyl)butan-2-one
• Synonyms: 4-(4-Bromophenyl)-2-butanone

Database IDs

• CAS Number: 89201-84-3
• MDL Number: MFCD06200222
• PubChem SID: 162057060
• PubChem CID: 1051516

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.153941
• LogD (pH = 7.4): 3.153941
• Log P: 3.153941
• Molar Refractivity: 53.1405 cm^3
• Polarizability: 20.51341 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false