6-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one

• ChemBase ID: 263419
• Molecular Formular: C11H6ClF3O4
• Molecular Mass: 294.6111496
• Monoisotopic Mass: 293.99067101
• SMILES: c1(C(C(F)(F)F)(O)O)c(=O)c2c(oc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)C(C(F)(F)F)(O)O
• InChI: InChI=1S/C11H6ClF3O4/c12-5-1-2-8-6(3-5)9(16)7(4-19-8)10(17,18)11(13,14)15/h1-4,17-18H
• InChIKey: HVTDDGMCFPMXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)chromen-4-one
• Synonyms: 6-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one

Database IDs

• MDL Number: MFCD13196073
• PubChem SID: 164319329
• PubChem CID: 45792328

CALCULATED PROPERTIES

• Acid pKa: 7.561855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.209737
• LogD (pH = 7.4): 1.9848605
• Log P: 2.2134838
• Molar Refractivity: 58.8123 cm^3
• Polarizability: 22.128542 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%