4-nitro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 50788
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1c2c(C(=O)CC2)ccc1)[O-]
• Canonical SMILES: O=C1CCc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
• InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-nitro-2,3-dihydroinden-1-one
• Synonyms: 4-Nitro-1-indanone; 4-Nitroindanone

Database IDs

• CAS Number: 24623-25-4
• MDL Number: MFCD06656901
• PubChem SID: 162055551
• PubChem CID: 90563

CALCULATED PROPERTIES

• Acid pKa: 14.558491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7765402
• LogD (pH = 7.4): 1.7765402
• Log P: 1.7765402
• Molar Refractivity: 46.0462 cm^3
• Polarizability: 17.077469 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%