1-(4-bromophenyl)-2-chloropropan-1-one

• ChemBase ID: 73318
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: Brc1ccc(cc1)C(=O)C(C)Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Br)Cl
• InChI: InChI=1S/C9H8BrClO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3
• InChIKey: XWLIUMZBOPOTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-chloropropan-1-one
• Synonyms: 4'-Bromo-2-chloropropiophenone; 1-(4-Bromo-phenyl)-2-chloro-propan-1-one

Database IDs

• CAS Number: 87010-95-5
• MDL Number: MFCD04610438
• PubChem SID: 162038238
• PubChem CID: 3779309

CALCULATED PROPERTIES

• Acid pKa: 15.70684
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.405754
• LogD (pH = 7.4): 3.405754
• Log P: 3.405754
• Molar Refractivity: 53.3307 cm^3
• Polarizability: 20.597036 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.162

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%