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

• ChemBase ID: 151867
• Molecular Formular: C14H10F3NO3
• Molecular Mass: 297.2293096
• Monoisotopic Mass: 297.06127785
• SMILES: CC(=C)C(=O)Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)C(F)(F)F)NC(=O)C(=C)C
• InChI: InChI=1S/C14H10F3NO3/c1-7(2)13(20)18-8-3-4-9-10(14(15,16)17)6-12(19)21-11(9)5-8/h3-6H,1H2,2H3,(H,18,20)
• InChIKey: UDIRYDKCHVDUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 480438-95-7
• MDL Number: MFCD03701561
• PubChem SID: 24880284; 162246013
• PubChem CID: 3425470

CALCULATED PROPERTIES

• Acid pKa: 13.75424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.836735
• LogD (pH = 7.4): 2.836735
• Log P: 2.8367352
• Molar Refractivity: 70.6309 cm^3
• Polarizability: 25.24614 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.)
• Absorption Wavelength: λmax 341 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38-43-51/53
• Safety Statements: 26-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H10F3NO3

DETAILS

Sigma Aldrich - 566225

Application
Fluorescent monomer
Packaging
500 mg in glass bottle