1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one

• ChemBase ID: 294111
• Molecular Formular: C15H12BrNO4
• Molecular Mass: 350.16408
• Monoisotopic Mass: 348.99496987
• SMILES: BrCC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
• InChIKey: PBAAKBQGBSUCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethanone
• Synonyms: 1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone; 2-BROMO-4'-BENZYLOXY-3'-NITROACETOPHENONE

Database IDs

• CAS Number: 43229-01-2
• PubChem SID: 180679642
• PubChem CID: 11089410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7605186
• LogD (pH = 7.4): 3.7605186
• Log P: 3.7605186
• Molar Refractivity: 81.5938 cm^3
• Polarizability: 30.806139 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.180635

PROPERTIES

Product Information

• Purity: 95+%; 98%