6-nitro-4H-chromen-4-one

• ChemBase ID: 146555
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c1cc2c(cc1[N+](=O)[O-])c(=O)cco2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H5NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H
• InChIKey: ORWADBVBOPTYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-4H-chromen-4-one
• IUPAC Traditional name: 6-nitrochromen-4-one
• Synonyms: 6-Nitrochromone; 6-硝基色酮

Database IDs

• CAS Number: 51484-05-0
• MDL Number: MFCD02954226
• PubChem SID: 162240749; 24877549
• PubChem CID: 847716

CALCULATED PROPERTIES

• Acid pKa: 14.958369
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6094648
• LogD (pH = 7.4): 1.6094648
• Log P: 1.6094648
• Molar Refractivity: 47.6086 cm^3
• Polarizability: 17.557482 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.); 172-175°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5NO4

DETAILS

Sigma Aldrich - 535362

Packaging
1 g in glass bottle