hexafluoro(2H)propan-2-(2H)ol

• ChemBase ID: 94304
• Molecular Formular: C3H2F6O
• Molecular Mass: 168.0377992
• Monoisotopic Mass: 168.000984
• SMILES: OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
• InChIKey: BYEAHWXPCBROCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoro(^2H)propan-2-(^2H)ol
• IUPAC Traditional name: hexafluoro(^2H)propan-2-(^2H)ol
• Synonyms: Deuterated 1,1,1,3,3,3-hexafluoro-2-propanol; Deuterated HFP; HFP-d2; Hexafluoroisopropanol-d2; 1,1,1,3,3,3-Hexafluoro-2-propanol-d2; 1,1,1,3,3,3-Hexafluoroisopropanol-d2; 1,1,1,3,3,3-Hexafluoro-2-propanol-d; 1,1,1,3,3,3-六氟代-2-丙醇-d2

Database IDs

• CAS Number: 51219-87-5; 38701-74-5
• EC Number: 254-091-9
• MDL Number: MFCD00037559
• PubChem SID: 24867618; 162080958
• PubChem CID: 2724852

CALCULATED PROPERTIES

• Acid pKa: 7.974499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.44993
• LogD (pH = 7.4): 1.3489344
• Log P: 1.4513825
• Molar Refractivity: 18.8317 cm^3
• Polarizability: 7.098615 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, packaged in prescored ampoules
• Melting Point: -3.3°C; -4 °C(lit.); -40°C
• Boiling Point: 57.5-58°C; 59 °C(lit.); 59°C
• Density: 1.60; 1.615 g/mL at 25 °C; 1.62
• Refractive Index: n20/D 1.275(lit.)
• Mass Shift: M+2

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39; 9-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 170.03 by atom % calculation
• Linear Formula: (CF3)2CDOD

DETAILS

Sigma Aldrich - 440671

Packaging
1, 10 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.