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

• ChemBase ID: 288709
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: CC(=O)c1ccc(Br)cc1[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
• InChIKey: NZUHVXSDFZFAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90004-94-7
• MDL Number: MFCD11977406
• PubChem SID: 180674240
• PubChem CID: 14503613

CALCULATED PROPERTIES

• Acid pKa: 14.685612
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2396302
• LogD (pH = 7.4): 2.2396302
• Log P: 2.2396302
• Molar Refractivity: 50.4041 cm^3
• Polarizability: 18.956207 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%