4-hydroxy-3-nitro-2H-chromen-2-one

• ChemBase ID: 83086
• Molecular Formular: C9H5NO5
• Molecular Mass: 207.1397
• Monoisotopic Mass: 207.01677227
• SMILES: [N+](=O)(c1c(c2c(cccc2)oc1=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H
• InChIKey: NZQAQAUWFHMVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-nitrochromen-2-one
• Synonyms: 4-hydroxy-3-nitro-2H-chromen-2-one; 4-Hydroxy-3-nitrocoumarin; 4-Hydroxy-3-nitro-2H-chromen-2-one; 4-羟基-3-硝基香豆素

Database IDs

• CAS Number: 20261-31-8
• MDL Number: MFCD00051671
• Beilstein Number: 1247343
• PubChem SID: 162070205; 24867464
• PubChem CID: 54682640

CALCULATED PROPERTIES

• Acid pKa: 3.9794133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71257114
• LogD (pH = 7.4): -1.9304111
• Log P: 0.800101
• Molar Refractivity: 48.7304 cm^3
• Polarizability: 18.361046 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 °C (dec.)(lit.); ca 171°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H5NO5

DETAILS

Sigma Aldrich - 438626

Packaging
10 g in glass bottle