1,2,3,4,5-pentafluoro-6-[(2H)oxy]benzene

• ChemBase ID: 147136
• Molecular Formular: C6HF5O
• Molecular Mass: 184.063556
• Monoisotopic Mass: 183.99475575
• SMILES: Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(O)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: XBNGYFFABRKICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-[(^2H)oxy]benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-[(^2H)oxy]benzene
• Synonyms: Pentafluorophen(ol-d); 五氟苯酚-d

Database IDs

• CAS Number: 105596-34-7
• MDL Number: MFCD00209775
• PubChem SID: 24865776; 162241327
• PubChem CID: 16212660

CALCULATED PROPERTIES

• Acid pKa: 5.765602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1974938
• LogD (pH = 7.4): 0.904295
• Log P: 2.3831902
• Molar Refractivity: 29.1209 cm^3
• Polarizability: 10.41918 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.)
• Boiling Point: 143 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 185.07
• Linear Formula: C6F5OD

DETAILS

Sigma Aldrich - 411957

Packaging
5 g in glass bottle