2,2,3,4,4,4-hexafluorobutan-1-ol

• ChemBase ID: 6538
• Molecular Formular: C4H4F6O
• Molecular Mass: 182.0643792
• Monoisotopic Mass: 182.01663407
• SMILES: OCC(C(C(F)(F)F)F)(F)F
• Canonical SMILES: OCC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
• InChIKey: LVFXLZRISXUAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,4-hexafluorobutan-1-ol
• IUPAC Traditional name: 2,2,3,4,4,4-hexafluorobutan-1-ol
• Synonyms: 2,2,3,4,4,4-Hexafluoro-1-butanol; 2,2,3,4,4,4-Hexafluoro-1-butanol; HEPTAFLUOROBUTANOL; 2,2,3,4,4,4-Hexafluorobutan-1-ol; 1H,1H,3H-Perfluorobutan-1-ol; 2,2,3,4,4,4-Hexafluorobutan-1-ol 95%; 六氟丁醇; 2,2,3,4,4,4-六氟-1-丁醇

Database IDs

• CAS Number: 382-31-0
• EC Number: 206-842-7
• MDL Number: MFCD00042309
• Beilstein Number: 1753872
• PubChem SID: 160969845; 24863137
• PubChem CID: 533990

CALCULATED PROPERTIES

• Acid pKa: 12.72699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3979187
• LogD (pH = 7.4): 1.3979167
• Log P: 1.3979187
• Molar Refractivity: 22.6498 cm^3
• Polarizability: 8.684464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114 °C/740 mmHg(lit.); 114°C/740mm; 114-116°C; 114-116°C; 96°C
• Flash Point: 143.6 °F; 51°C(123°F); 62 °C; 62°C
• Density: 1.557; 1.557 g/mL at 25 °C(lit.); 1.600 g/ml; 1.64
• Refractive Index: 1.312; 1.3120; n20/D 1.312(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1987; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 20/22-36/37/38; R:10
• Safety Statements: 26-36/37/39; 26-37; S:9-16-29
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H302-H315-H319-H332-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3

Product Information

• Purity: 95%; 95+%
• Linear Formula: CF3CH(F)CF2CH2OH

DETAILS

MP Biomedicals - 05202553

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4653

Contains up to 5% CF3CF(CH2OH)CHF2

Sigma Aldrich - 371955

Packaging
5 g in glass bottle