5-bromo-8-nitronaphthalene-1-carboxylic acid

• ChemBase ID: 798209
• Molecular Formular: C11H6BrNO4
• Molecular Mass: 296.07364
• Monoisotopic Mass: 294.94801968
• SMILES: c1c(c2c(c(c1)Br)cccc2C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cccc2c1c(ccc2Br)[N+](=O)[O-]
• InChI: InChI=1S/C11H6BrNO4/c12-8-4-5-9(13(16)17)10-6(8)2-1-3-7(10)11(14)15/h1-5H,(H,14,15)
• InChIKey: OLDSMHRBRMMBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-nitronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-bromo-8-nitronaphthalene-1-carboxylic acid
• Synonyms: 5-bromo-8-nitroNaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 65440-41-7

CALCULATED PROPERTIES

• Acid pKa: 3.1116967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96926236
• LogD (pH = 7.4): -0.13068835
• Log P: 3.3290422
• Molar Refractivity: 63.7077 cm^3
• Polarizability: 24.922077 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%