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

• ChemBase ID: 50673
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1cc2C(=O)CCc2cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2
• InChIKey: MLRACZPAMDFORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-nitro-2,3-dihydroinden-1-one
• Synonyms: 6-Nitro-1-indanone; 2,3-Dihydro-6-nitro-1H-inden-1-one; 2,3-Dihydro-6-nitro-1-oxo-1H-indene; 6-Nitroindan-1-one 98%; 6-Nitroindanone

Database IDs

• CAS Number: 24623-24-3
• MDL Number: MFCD06656903
• PubChem SID: 162055436
• PubChem CID: 90562

CALCULATED PROPERTIES

• Acid pKa: 15.216277
• 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: 17.07724 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%