8-nitro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 287032
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C1CCCc2c1c([N+](=O)[O-])ccc2
• Canonical SMILES: O=C1CCCc2c1c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1,3,5H,2,4,6H2
• InChIKey: UKKCVYLILLBOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 8-nitro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 8-Nitro-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 58161-31-2
• MDL Number: MFCD09751535
• PubChem SID: 180672563
• PubChem CID: 13012494

CALCULATED PROPERTIES

• Log P: 2.221109
• Molar Refractivity: 50.6472 cm^3
• Polarizability: 18.90978 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.324471
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221109
• LogD (pH = 7.4): 2.221109

PROPERTIES

Product Information

• Purity: 95+%