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

• ChemBase ID: 156594
• Molecular Formular: C10H5F3O4
• Molecular Mass: 246.1395096
• Monoisotopic Mass: 246.0139933
• SMILES: c1c2c(cc(=O)oc2cc(c1O)O)C(F)(F)F
• Canonical SMILES: O=c1oc2cc(O)c(cc2c(c1)C(F)(F)F)O
• InChI: InChI=1S/C10H5F3O4/c11-10(12,13)5-2-9(16)17-8-3-7(15)6(14)1-4(5)8/h1-3,14-15H
• InChIKey: BDMVLEVZUIZPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82747-36-2
• MDL Number: MFCD01863010
• Beilstein Number: 5562398
• PubChem SID: 162250731; 24863676
• PubChem CID: 5393147

CALCULATED PROPERTIES

• Acid pKa: 7.551309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8362373
• LogD (pH = 7.4): 1.6103851
• Log P: 1.8400507
• Molar Refractivity: 50.7249 cm^3
• Polarizability: 18.39557 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; ethanol: soluble
• Melting Point: 214-216 °C(lit.)
• Fluorescence: λex 370 nm; λem 505 nm in ethanol

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: ≥90% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C10H5F3O4