6,7-dimethoxy-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase ID: 156750
• Molecular Formular: C12H9F3O4
• Molecular Mass: 274.1926696
• Monoisotopic Mass: 274.04529343
• SMILES: COc1cc2c(cc(=O)oc2cc1OC)C(F)(F)F
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C12H9F3O4/c1-17-9-3-6-7(12(13,14)15)4-11(16)19-8(6)5-10(9)18-2/h3-5H,1-2H3
• InChIKey: AUGARPZCYVFAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethoxy-4-(trifluoromethyl)chromen-2-one
• Synonyms: 6,7-Dimethoxy-4-(trifluoromethyl)coumarin

Database IDs

• CAS Number: 151625-32-0
• MDL Number: MFCD00674510
• Beilstein Number: 8327618
• PubChem SID: 162250887; 24864218
• PubChem CID: 688629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1318388
• LogD (pH = 7.4): 2.1318388
• Log P: 2.1318388
• Molar Refractivity: 59.6895 cm^3
• Polarizability: 22.08634 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Melting Point: 158-159 °C(lit.)
• Fluorescence: λex 358 nm; λem 490 nm in DMSO

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C12H9F3O4