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

• ChemBase ID: 97082
• Molecular Formular: C12H9F3O3
• Molecular Mass: 258.1932696
• Monoisotopic Mass: 258.05037881
• SMILES: o1c(=O)cc(c2c1cc(cc2)OCC)C(F)(F)F
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
• InChIKey: OLHOIERZAZMHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-ethoxy-4-(trifluoromethyl)chromen-2-one
• Synonyms: Ethyl 4-(trifluoromethyl)umbelliferyl ether; 7-Ethoxy-4-(trifluoromethyl)coumarin; 7-Ethoxy-4-(trifluoromethyl)coumarin 97%

Database IDs

• CAS Number: 115453-82-2
• MDL Number: MFCD00467588
• Beilstein Number: 8555209
• PubChem SID: 24869840; 24900082; 162083706
• PubChem CID: 130779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.646318
• LogD (pH = 7.4): 2.646318
• Log P: 2.646318
• Molar Refractivity: 57.9749 cm^3
• Polarizability: 21.31481 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; methanol: soluble
• Fluorescence: λex 333 nm; λem 415 nm in methanol

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC); ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C12H9F3O3

DETAILS

Sigma Aldrich - T2803

Substrates
Substrate for cytochrome P-450 catalyzed O-de-ethylation.

Sigma Aldrich - 46127

Other Notes
Substrate for monitoring the activity of cytochrome P4501