7-hydroxy-4-[3-(trifluoromethyl)phenyl]-2H-chromen-2-one

• ChemBase ID: 10058
• Molecular Formular: C16H9F3O3
• Molecular Mass: 306.2360696
• Monoisotopic Mass: 306.05037881
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)c1cc(ccc1)C(F)(F)F)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H9F3O3/c17-16(18,19)10-3-1-2-9(6-10)13-8-15(21)22-14-7-11(20)4-5-12(13)14/h1-8,20H
• InChIKey: VWKFVRVGEBQAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-[3-(trifluoromethyl)phenyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
• Synonyms: 7-Hydroxy-4-(3-trifluoromethylphenyl)coumarin; 7-Hydroxy-4-[3-(trifluoromethyl)phenyl]coumarin 97%

Database IDs

• CAS Number: 386704-09-2
• MDL Number: MFCD01941326
• PubChem SID: 160973365
• PubChem CID: 5708548

CALCULATED PROPERTIES

• Acid pKa: 7.7165103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.788228
• LogD (pH = 7.4): 3.6211824
• Log P: 3.7908413
• Molar Refractivity: 83.0559 cm^3
• Polarizability: 26.997719 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C(dec); >200(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false