6-nitro-2H-chromen-2-one

• ChemBase ID: 79863
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: [N+](=O)(c1ccc2c(c1)ccc(=O)o2)[O-]
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H
• InChIKey: RMERXEXZXIVNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2H-chromen-2-one
• IUPAC Traditional name: 6-nitrochromen-2-one
• Synonyms: 6-nitro-2H-chromen-2-one; 6-Nitrocoumarin; 6-硝基香豆素

Database IDs

• CAS Number: 2725-81-7
• EC Number: 220-341-0
• MDL Number: MFCD00016973
• Beilstein Number: 166079
• PubChem SID: 162044626
• PubChem CID: 75944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7233438
• LogD (pH = 7.4): 1.7233438
• Log P: 1.7233438
• Molar Refractivity: 47.8691 cm^3
• Polarizability: 17.640457 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%; 98+%

REFERENCES

• Photoinduced reduction yields the aminocoumarin in good yield: J. Org. Chem ., 58, 744 (1993).