[(2H)oxy](2H); hexafluoropropan-2-one

• ChemBase ID: 149224
• Molecular Formular: C3H2F6O2
• Molecular Mass: 184.0371992
• Monoisotopic Mass: 183.99589862
• SMILES: O.C(=O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F.O
• InChI: InChI=1S/C3F6O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
• InChIKey: HEBNOKIGWWEWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H)oxy](^2H); hexafluoropropan-2-one
• IUPAC Traditional name: deuterium oxide; hexafluoroacetone
• Synonyms: Hexafluoro-2-propanone deuterate; Hexafluoroacetone deuterate; 1,1,1,3,3,3-Hexafluoroacetone trideuterate; 六氟代-2-丙酮三氘; 六氟丙酮三氘水合物; 1,1,1,3,3,3-六氟代-2-丙酮-三重水合物

Database IDs

• CAS Number: 72301-81-6; 109640-39-3
• MDL Number: MFCD00149064
• PubChem SID: 24878058; 162243392
• PubChem CID: 16216984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.370937
• LogD (pH = 7.4): 2.370937
• Log P: 2.370937
• Molar Refractivity: 18.2152 cm^3
• Polarizability: 6.654775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 21°C
• Boiling Point: 104-108 °C(lit.)
• Density: 1.71
• Refractive Index: n20/D 1.3(lit.)
• Mass Shift: M+2

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2552; UN2552
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25-36/37/38; 60-63-14-23/24/25-36/37/38
• Safety Statements: 20-26-36/37-45-60; 7/9-26-28-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H301-H311-H315-H319-H331-H335-H360
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2552 6.1/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 99.5% (Isotopic)
• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 166.03
• Linear Formula: CF3COCF3 · 1.6D2O

DETAILS

Sigma Aldrich - 534773

Packaging
10 g in glass bottle