1-(4-bromo-2,5-dimethylphenyl)-2-chloroethan-1-one

• ChemBase ID: 245559
• Molecular Formular: C10H10BrClO
• Molecular Mass: 261.5428
• Monoisotopic Mass: 259.96035462
• SMILES: c1(cc(c(cc1C)Br)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(cc1C)Br
• InChI: InChI=1S/C10H10BrClO/c1-6-4-9(11)7(2)3-8(6)10(13)5-12/h3-4H,5H2,1-2H3
• InChIKey: UKKVHDILPSUAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2,5-dimethylphenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-bromo-2,5-dimethylphenyl)-2-chloroethanone
• Synonyms: 1-(4-bromo-2,5-dimethylphenyl)-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD19671225
• PubChem SID: 164301469
• PubChem CID: 64182611

CALCULATED PROPERTIES

• Acid pKa: 15.458362
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8638325
• LogD (pH = 7.4): 3.8638325
• Log P: 3.8638325
• Molar Refractivity: 58.9192 cm^3
• Polarizability: 22.267986 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%