2-bromo-1-(2,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 259686
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1(C(=O)CBr)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1C(=O)CBr)C
• InChI: InChI=1S/C10H11BrO/c1-7-3-4-8(2)9(5-7)10(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: RNNKPAIUSINHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dimethylphenyl)ethanone
• Synonyms: 2-bromo-1-(2,5-dimethylphenyl)ethan-1-one

Database IDs

• CAS Number: 75840-13-0
• MDL Number: MFCD07364273
• PubChem SID: 164315596
• PubChem CID: 12610041

CALCULATED PROPERTIES

• Acid pKa: 15.626521
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2805753
• LogD (pH = 7.4): 3.2805753
• Log P: 3.2805753
• Molar Refractivity: 54.2799 cm^3
• Polarizability: 20.262516 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%