1-(4-bromophenyl)-4-methoxybutan-1-one

• ChemBase ID: 269172
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(c1ccc(cc1)Br)CCCOC
• Canonical SMILES: COCCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO2/c1-14-8-2-3-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3
• InChIKey: PKRQFHXFIKPOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-methoxybutan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-4-methoxybutan-1-one
• Synonyms: 1-(4-bromophenyl)-4-methoxybutan-1-one

Database IDs

• MDL Number: MFCD12058709
• PubChem SID: 164325082
• PubChem CID: 43793502

CALCULATED PROPERTIES

• Acid pKa: 15.571783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6511984
• LogD (pH = 7.4): 2.6511984
• Log P: 2.6511984
• Molar Refractivity: 59.9914 cm^3
• Polarizability: 23.066952 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%