2-bromo-1-(4-methyl-3-nitrophenyl)ethan-1-one

• ChemBase ID: 229429
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: [N+](=O)(c1cc(C(=O)CBr)ccc1C)[O-]
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8BrNO3/c1-6-2-3-7(9(12)5-10)4-8(6)11(13)14/h2-4H,5H2,1H3
• InChIKey: DBMCVOBHUPAOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methyl-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methyl-3-nitrophenyl)ethanone
• Synonyms: 2-Bromo-1-(4-methyl-3-nitro-phenyl)-ethanone

Database IDs

• CAS Number: 22019-50-7
• MDL Number: MFCD03964203
• PubChem SID: 164285339
• PubChem CID: 3800422

CALCULATED PROPERTIES

• Acid pKa: 15.303894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.707138
• LogD (pH = 7.4): 2.707138
• Log P: 2.707138
• Molar Refractivity: 56.5634 cm^3
• Polarizability: 20.596577 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%