7-methoxy-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase ID: 132588
• Molecular Formular: C11H7F3O3
• Molecular Mass: 244.1666896
• Monoisotopic Mass: 244.03472874
• SMILES: COc1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3
• InChIKey: HAZHUELNIGDYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-(trifluoromethyl)chromen-2-one
• Synonyms: Methyl 4-(trifluoromethyl)umbelliferyl ether; 7-Methoxy-4-(trifluoromethyl)coumarin

Database IDs

• CAS Number: 575-04-2
• MDL Number: MFCD00132980
• Beilstein Number: 225039
• PubChem SID: 24900113; 162226865
• PubChem CID: 688586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.28951
• LogD (pH = 7.4): 2.28951
• Log P: 2.28951
• Molar Refractivity: 53.2263 cm^3
• Polarizability: 19.520596 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Fluorescence: λex 333 nm; λem 416 nm in methanol

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: ≥95% (TLC); ≥99% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C11H7F3O3