2-bromo-1-(4-methoxyphenyl)butan-1-one

• ChemBase ID: 16077
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(c1ccc(cc1)OC)C(Br)CC
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)OC)Br
• InChI: InChI=1S/C11H13BrO2/c1-3-10(12)11(13)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3
• InChIKey: NYVCAOCEVSDWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methoxyphenyl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methoxyphenyl)butan-1-one
• Synonyms: 2-Bromo-1-(4-methoxy-phenyl)-butan-1-one; 2-bromo-1-(4-methoxyphenyl)butan-1-one

Database IDs

• CAS Number: 881-43-6
• MDL Number: MFCD00800964
• PubChem SID: 160979384
• PubChem CID: 3156988

CALCULATED PROPERTIES

• Acid pKa: 16.74437
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.187348
• LogD (pH = 7.4): 3.187348
• Log P: 3.187348
• Molar Refractivity: 59.6786 cm^3
• Polarizability: 22.964108 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%