2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol

• ChemBase ID: 11986
• Molecular Formular: C13H8F6O2
• Molecular Mass: 310.1918392
• Monoisotopic Mass: 310.04284882
• SMILES: c1ccc2c(c1)c(c(cc2)C(C(F)(F)F)(C(F)(F)F)O)O
• Canonical SMILES: Oc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-6,20-21H
• InChIKey: XUEIXZZGKCDNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol
• IUPAC Traditional name: 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-ol
• Synonyms: 2-(2-Hydroxy-1,1,1,3,3,3-hexafluoropropyl)-1-naphthol; 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-1-hydroxynaphthalene; 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-1-naphthol

Database IDs

• CAS Number: 2092-87-7
• MDL Number: MFCD06247736
• PubChem SID: 160975293
• PubChem CID: 2775086

CALCULATED PROPERTIES

• Acid pKa: 7.1939387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.776845
• LogD (pH = 7.4): 3.3683226
• Log P: 3.7855358
• Molar Refractivity: 61.765 cm^3
• Polarizability: 23.391562 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%