bis(pentafluorophenyl)methanol

• ChemBase ID: 8859
• Molecular Formular: C13H2F10O
• Molecular Mass: 364.138412
• Monoisotopic Mass: 363.99459688
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(O)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: OC(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H2F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h13,24H
• InChIKey: WRLLBTKDSCJOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pentafluorophenyl)methanol
• IUPAC Traditional name: bis(pentafluorophenyl)methanol
• Synonyms: Decafluorobenzhydrol; Bis(pentafluorophenyl)methanol; Decafluorobenzhydrol 97%; 2,3,4,5,6,2′,3′,4′,5′,6′-Decafluorodiphenylcarbinol; 2,3,4,5,6,2′,3′,4′,5′,6′-Decafluorobenzhydrol; Bis(pentafluorophenyl) carbinol; Decafluorobenzhydrol; 十甲基苯氟酸酯; 双(五氟苯基)甲醇; 十氟二苯甲醇

Database IDs

• CAS Number: 1766-76-3
• EC Number: 217-185-0
• MDL Number: MFCD00000297
• Beilstein Number: 2067248
• PubChem SID: 24851772; 160972166
• PubChem CID: 74485

CALCULATED PROPERTIES

• Acid pKa: 11.705573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4171553
• LogD (pH = 7.4): 4.4171343
• Log P: 4.4171557
• Molar Refractivity: 59.3207 cm^3
• Polarizability: 21.02622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.); 77-80°C; 79-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; 97%
• Linear Formula: (C6F5)2CHOH

DETAILS

Sigma Aldrich - 196584

Packaging
5 g in glass bottle