Basic information
- CAS
10543-95-0- Standard SMILES
OC(O)(C(F)(F)F)C(F)(F)F- InChIKey
AKVXSYUWYXOLMY-UHFFFAOYSA-N- Molecular formula
- C3H2F6O2
- Average molar mass
- 184.04 g/mol
- Monoisotopic mass
- 183.99589827
Overview
Hexafluoroacetone hydrate appears as a colorless liquid with a acetone-like odor. Toxic by inhalation. Nonflammable. Emits toxic fumes when heated to high temperatures. Heavier than air. Used as an intermediate in organic synthesis.
Names & identifiers
- Preferred name
- Hexafluoroacetone Hydrate
- IUPAC
- 1,1,1,3,3,3-hexafluoropropane-2,2-diol
- English name
- 1,1,1,3,3,3-hexafluoropropane-2,2-diol
- Molecular formula
- C3H2F6O2
- Molecular weight
- 184.04
Names & synonyms
hexafluoropropane-2,2-diolRefChem:78608110057-27-9Hexafluoroacetone Hydrate677-71-41,1,1,3,3,3-Hexafluoropropane-2,2-diol2,2-Propanediol, 1,1,1,3,3,3-hexafluoro-1,1,1,3,3,3-HEXAFLUOROPROPANEDIOLNSC 174148NSC-1741485yasHexafluoro-2,2-propanediol
Show more names
1,1,1,3,3,3-Hexafluoro-2,2-propanediol
EINECS 211-644-92,2-Propanediol,1,1,1,3,3,3-hexafluoro-CHEMBL84242SCHEMBL1045019MQU8F6U57SCHEMBL9776144DTXSID2073227NSC174148
Database identifiers
- CAS
10543-95-0、677-71-4- PubChem CID
- 69617
- DTXSID
DTXSID2073227- ChEMBL
CHEMBL84242- UNII
- 9MQU8F6U57
- EC Number
- 211-644-9
- Nikkaji
- J205.978I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.46
Physical DescriptionHexafluoroacetone hydrate appears as a colorless liquid with a acetone-like odor. Toxic by inhalation. Nonflammable. Emits toxic fumes when heated to high temperatures. Heavier than air. Used as an intermediate in organic synthesis.
Physicochemical properties
- Boiling point
- 184.3 · 184.3±35.0 °C(Predicted)
- Density
- 1.5575 · 1.5575 (estimate)
- pka
- 1 · pK1:8.801 (25°C)
- EPA Substance Registry System
- 2 · 2,2-Propanediol, 1,1,1,3,3,3-hexafluoro- (677-71-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
· Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes.
· Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes.
Health Hazards
Excerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.
· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.
DOT ID and Guide
3436 151
2552 151
Reactive GroupAlcohols and Polyols
Reactivity AlertsWater-Reactive
DOT Hazard Classification
Hexafluoroacetone hydrate, liquid
UN2552
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG II: the degree of danger presented by the material is medium
Hexafluoroacetone hydrate, solid
UN3436
Air and Water ReactionsHygroscopic. Reacts with water to release a large amount of heat.
Chemistry & industry
Applications
General DescriptionA colorless liquid with a acetone-like odor. Toxic by inhalation. Nonflammable. Emits toxic fumes when heated to high temperatures. Heavier than air. Used as an intermediate in organic synthesis.
Upstream & downstream products
Downstream products
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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