N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]prop-2-enamide

• ChemBase ID: 151862
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: C=CC(=O)Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c1-2-11(18)17-7-3-4-8-9(13(14,15)16)6-12(19)20-10(8)5-7/h2-6H,1H2,(H,17,18)
• InChIKey: WJZFVBAYCVHWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]prop-2-enamide
• IUPAC Traditional name: N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
• Synonyms: 7-(Acryloylamino)-4-trifluoromethylcoumarin; N-(2-Oxo-4-(trifluoromethyl)-2H-chromen-7-yl)acrylamide; 7-[4-(Trifluoromethyl)coumarin]acrylamide; 7-(丙烯酰胺基)-4-三氟甲基香豆素; N-(2-氧-4-(三氟甲基)-2H-苯并吡喃-7-基)丙烯酰胺; 7-[4-(三氟甲基)香豆素]丙烯酰胺

Database IDs

• CAS Number: 480438-94-6
• MDL Number: MFCD03701560
• PubChem SID: 162246008; 24880283
• PubChem CID: 4454757

CALCULATED PROPERTIES

• Acid pKa: 13.963088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4411848
• LogD (pH = 7.4): 2.4411845
• Log P: 2.4411848
• Molar Refractivity: 66.2738 cm^3
• Polarizability: 23.444065 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224 °C (dec.)(lit.)
• Absorption Wavelength: λmax 342 nm

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H8F3NO3

DETAILS

Sigma Aldrich - 566217

Application
Fluorescent monomer
Packaging
100 mg in glass bottle