(pentafluorophenyl)(phenyl)methanol

• ChemBase ID: 6762
• Molecular Formular: C13H7F5O
• Molecular Mass: 274.186096
• Monoisotopic Mass: 274.04170594
• SMILES: C(O)(c1c(F)c(F)c(c(c1F)F)F)c1ccccc1
• Canonical SMILES: OC(c1c(F)c(F)c(c(c1F)F)F)c1ccccc1
• InChI: InChI=1S/C13H7F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5,13,19H
• InChIKey: PMIIFKURPQGSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)(phenyl)methanol
• IUPAC Traditional name: (pentafluorophenyl)(phenyl)methanol
• Synonyms: 2,3,4,5,6-Pentafluorobenzhydrol; 2,3,4,5,6-Pentafluorobenzhydrol 97%; α-(Pentafluorophenyl)benzenemethanol; 2,3,4,5,6-Pentafluorobenzhydrol

Database IDs

• CAS Number: 1944-05-4
• EC Number: 217-741-2
• MDL Number: MFCD00004489
• PubChem SID: 160970069; 24898637
• PubChem CID: 102725

CALCULATED PROPERTIES

• Acid pKa: 12.80268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.703646
• LogD (pH = 7.4): 3.7036443
• Log P: 3.703646
• Molar Refractivity: 58.2387 cm^3
• Polarizability: 21.15242 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C
• Boiling Point: 115-117°C/1.7mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%