2-bromo-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 72300
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1c(ccc(c1)C(=O)C(C)Br)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(Br)C
• InChI: InChI=1S/C10H11BrO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,1-2H3
• InChIKey: OZLUPIIIHOOPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methylphenyl)propan-1-one
• Synonyms: 2-Bromo-1-(4-methylphenyl)propan-1-one; 2-Bromo-1-(4-methylphenyl)-1-propanone; 4-Methylphenyl 1-Bromoethyl Ketone; 2-Bromo-4'-methylpropiophenone; 2-bromo-4-methylpropiophenone

Database IDs

• CAS Number: 1451-82-7
• PubChem SID: 162104104
• PubChem CID: 2734063

CALCULATED PROPERTIES

• Acid pKa: 16.069164
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.335918
• LogD (pH = 7.4): 3.335918
• Log P: 3.335918
• Molar Refractivity: 53.7326 cm^3
• Polarizability: 20.33526 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 75-77°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT

Product Information

• Purity: 97%