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

• ChemBase ID: 97083
• Molecular Formular: C17H11F3O3
• Molecular Mass: 320.2626496
• Monoisotopic Mass: 320.06602887
• SMILES: o1c(=O)cc(c2c1cc(cc2)OCc1ccccc1)C(F)(F)F
• Canonical SMILES: O=c1oc2cc(OCc3ccccc3)ccc2c(c1)C(F)(F)F
• InChI: InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: WVKLERKKJXUPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-(benzyloxy)-4-(trifluoromethyl)chromen-2-one
• Synonyms: 7-Benzyloxy-4-trifluoromethylcoumarin; 7-Benzyloxy-4-(trifluoromethyl)coumarin 97%

Database IDs

• MDL Number: MFCD01564466
• PubChem SID: 24891807; 162083707
• PubChem CID: 848780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0139832
• LogD (pH = 7.4): 4.0139832
• Log P: 4.0139832
• Molar Refractivity: 77.8389 cm^3
• Polarizability: 28.895367 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-21-22
• Safety Statements: 7-22-24/25-26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Maoa(29253), Maob(25750)

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C17H11F3O3

DETAILS

Sigma Aldrich - B5057

Biochem/physiol Actions
Metabolized primarily by cytochrome P450 isozymes CYP1A2 and CYP3A4.
Legal Information
Supplied by Gentest Corp., U.S. Patent Nos. 6,207,404.