6-fluoro-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 138019
• Molecular Formular: C10H4FNO5
• Molecular Mass: 237.1408632
• Monoisotopic Mass: 237.00735045
• SMILES: c1c(cc(c2c1c(=O)c(co2)C=O)[N+](=O)[O-])F
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2[N+](=O)[O-])F
• InChI: InChI=1S/C10H4FNO5/c11-6-1-7-9(14)5(3-13)4-17-10(7)8(2-6)12(15)16/h1-4H
• InChIKey: MFTIKIFELZBYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-8-nitro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-8-nitro-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Fluoro-8-nitrochromone-3-carboxaldehyde; 6-氟-8-硝基色酮-3-甲醛

Database IDs

• CAS Number: 351003-07-1
• MDL Number: MFCD03094008
• PubChem SID: 24878714; 162232278
• PubChem CID: 689114

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1807935
• LogD (pH = 7.4): 1.1807935
• Log P: 1.1807935
• Molar Refractivity: 53.9781 cm^3
• Polarizability: 19.363794 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.)

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H4FNO5