4-nitro-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 43829
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c12C(=O)CC(=O)c2cccc1[N+](=O)[O-]
• Canonical SMILES: O=C1CC(=O)c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
• InChIKey: GIJFSQFSAXUVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 4-nitro-2H-indene-1,3-dione
• Synonyms: 4-Nitro-1H-indene-1,3(2H)-dione

Database IDs

• CAS Number: 4535-07-3
• MDL Number: MFCD00220675
• PubChem SID: 162048592
• PubChem CID: 2737056

CALCULATED PROPERTIES

• Acid pKa: 5.983902
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.020939
• LogD (pH = 7.4): -0.2810009
• Log P: 1.1440992
• Molar Refractivity: 47.8887 cm^3
• Polarizability: 17.208258 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%