1-(4-aminophenyl)-2-bromoethan-1-one

• ChemBase ID: 159858
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: c1c(ccc(c1)C(=O)CBr)N
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H8BrNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
• InChIKey: KEDZCZPTPIYWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(4-aminophenyl)-2-bromoethanone
• Synonyms: 1-(4-Aminophenyl)-2-bromoethanone; 4-Amino-α-bromoacetophenone; 4-Aminophenacyl Βromide; ω-Bromo-p-aminoacetophenone; 4'-Amino-2-bromoacetophenone; 1-(4-Aminophenyl)-2-bromoethanone

Database IDs

• CAS Number: 23442-14-0
• PubChem SID: 162253993
• PubChem CID: 11367874

CALCULATED PROPERTIES

• Acid pKa: 15.999219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4241081
• LogD (pH = 7.4): 1.4247977
• Log P: 1.4248065
• Molar Refractivity: 48.8979 cm^3
• Polarizability: 17.946272 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%