1,1,1,3,3,3-hexafluoropropan-2-(2H)ol

• ChemBase ID: 150706
• 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: 1,1,1,3,3,3-hexafluoropropan-2-(^2H)ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-(^2H)ol
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-propan(ol-d); 1,1,1,3,3,3-六氟代-2-氘代丙醇

Database IDs

• CAS Number: 38701-73-4
• MDL Number: MFCD00191252
• PubChem SID: 24865740; 162244867
• PubChem CID: 16212653

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: 7.1457367 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4 °C(lit.)
• Boiling Point: 59 °C(lit.)
• Density: 1.605 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 169.05
• Linear Formula: (CF3)2CHOD

DETAILS

Sigma Aldrich - 411302

Packaging
5, 25 g in glass bottle