1,1,1,3,3,4,4,4-octafluorobutan-2-ol

• ChemBase ID: 138283
• Molecular Formular: C4H2F8O
• Molecular Mass: 218.0453056
• Monoisotopic Mass: 217.99779044
• SMILES: C(C(C(F)(F)F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(C(F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H2F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9/h1,13H
• InChIKey: ZVXAXABPTOPGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,4,4,4-octafluorobutan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,4,4,4-octafluorobutan-2-ol
• Synonyms: 1,1,1,3,3,4,4,4-Octafluoro-2-butanol; 1,1,1,3,3,4,4,4-八氟-2-丁醇

Database IDs

• CAS Number: 127256-73-9
• MDL Number: MFCD00192365
• PubChem SID: 162232540; 24864648
• PubChem CID: 4407544

CALCULATED PROPERTIES

• Acid pKa: 8.8377285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.151826
• LogD (pH = 7.4): 2.1364725
• Log P: 2.1520252
• Molar Refractivity: 23.4997 cm^3
• Polarizability: 9.014767 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 °C; 50 °F
• Density: 1.655 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3(lit.)
• Vapor Pressure: 1.7 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 2

Product Information

• Purity: 99%
• Linear Formula: C2F5CH(OH)CF3