6-nitro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 146217
• Molecular Formular: C10H5NO5
• Molecular Mass: 219.1504
• Monoisotopic Mass: 219.01677227
• SMILES: c1cc2c(cc1[N+](=O)[O-])c(=O)c(co2)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H5NO5/c12-4-6-5-16-9-2-1-7(11(14)15)3-8(9)10(6)13/h1-5H
• InChIKey: JBDRQGWTNRIJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-nitro-4-oxochromene-3-carbaldehyde
• Synonyms: 6-nitro-4-oxo-4H-chromene-3-carbaldehyde; 6-Nitro-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 3-Formyl-6-nitrochromone; 6-硝基-4-氧代-4H-苯并吡喃-3-甲醛; 3-甲酰基-6-硝基色酮

Database IDs

• CAS Number: 42059-80-3
• MDL Number: MFCD00192184
• PubChem SID: 162240416; 24865060
• PubChem CID: 1268078

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0380915
• LogD (pH = 7.4): 1.0380915
• Log P: 1.0380915
• Molar Refractivity: 53.7617 cm^3
• Polarizability: 19.528217 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 157-161 °C(lit.)
• Hydrophobicity(logP): 0.767

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C10H5NO5

DETAILS

Sigma Aldrich - 402192

Packaging
1 g in glass bottle