1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 8096
• Molecular Formular: C16H11F3O
• Molecular Mass: 276.2531496
• Monoisotopic Mass: 276.07619963
• SMILES: c1(C(C(F)(F)F)O)c2c(cc3c1cccc3)cccc2
• Canonical SMILES: OC(C(F)(F)F)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H
• InChIKey: ICZHJFWIOPYQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: pirkle's alcohol
• Synonyms: 2,2,2-Trifluoro-1-(9-anthryl)ethanol; Pirkle's alcohol; 2-(9-Anthryl)-1,1,1-trifluoroethanol; 2,2,2-Trifluoro-1-(9-anthryl)ethanol

Database IDs

• CAS Number: 60686-64-8; 65487-67-4
• MDL Number: MFCD00062967
• PubChem SID: 160971403
• PubChem CID: 103802
• Wikipedia Title: Pirkle's_alcohol

CALCULATED PROPERTIES

• Acid pKa: 10.948515
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1997113
• LogD (pH = 7.4): 4.19959
• Log P: 4.1997128
• Molar Refractivity: 70.8946 cm^3
• Polarizability: 28.685133 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C; 142°C

Safety Information

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