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

• ChemBase ID: 797968
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C1(CCc2ccc(cc12)[N+](=O)[O-])O
• Canonical SMILES: OC1CCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5,9,11H,2,4H2
• InChIKey: VHQKWLILGPELQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1H-inden-1-ol
• Synonyms: 6-Nitro-indan-1-ol

Database IDs

• CAS Number: 119273-81-3

CALCULATED PROPERTIES

• Acid pKa: 14.166736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6901045
• LogD (pH = 7.4): 1.6901044
• Log P: 1.6901045
• Molar Refractivity: 46.7752 cm^3
• Polarizability: 17.55883 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%