2-bromo-1-(4-tert-butylphenyl)ethan-1-one

• ChemBase ID: 101859
• Molecular Formular: C12H15BrO
• Molecular Mass: 255.1509
• Monoisotopic Mass: 254.0306271
• SMILES: C(c1ccc(C(=O)CBr)cc1)(C)(C)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H15BrO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
• InChIKey: GCJWEWNNECJKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-tert-butylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-tert-butylphenyl)ethanone
• Synonyms: p-tert-Butyl α-bromoacetophenone; p-tert-Butyl-ω-bromoacetophenone; 2-Bromo-4'-tert-butylacetophenone; 2-Bromo-1-[4-(1,1-dimethylethyl)phenyl]ethanone; 2-Bromo-1-(4-tert-butylphenyl)ethanone; 4-(2-Bromoacetyl)-tert-butylbenzene; 2-bromo-1-(4-tert-butylphenyl)ethanone; 2-Bromo-1-(4-tert-butyl-phenyl)-ethanone

Database IDs

• CAS Number: 30095-47-7
• MDL Number: MFCD00129635
• PubChem SID: 162088629
• PubChem CID: 2324770

CALCULATED PROPERTIES

• Acid pKa: 15.607646
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7987888
• LogD (pH = 7.4): 3.7987888
• Log P: 3.7987888
• Molar Refractivity: 62.8634 cm^3
• Polarizability: 23.978102 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.66

Product Information

• Purity: 90%; 95%