Basic information
- CAS
127-21-9- Standard SMILES
O=C(C(F)(F)Cl)C(F)(F)Cl- InChIKey
QRKKTXWUDLJYCV-UHFFFAOYSA-N- Molecular formula
- C3Cl2F4O
- Average molar mass
- 198.93 g/mol
- Monoisotopic mass
- 197.9262327
Overview
structure
Names & identifiers
- Preferred name
- 1,3-Dichlorotetrafluoroacetone
- IUPAC
- 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one
- English name
- 1,3-DICHLOROTETRAFLUOROACETONE
- Molecular formula
- C3Cl2F4O
- Molecular weight
- 198.93
Names & synonyms
1,3-Dichlorotetrafluoroacetone127-21-9DCTFADichlorotetrafluoroacetone2-PROPANONE, 1,3-DICHLORO-1,1,3,3-TETRAFLUORO-Bis(chlorodifluoromethyl) ketone1,3-Dichloro-1,1,3,3-tetrafluoro-2-propanoneNSC-62662E6M7M72K7ZDTXSID1073159RefChem:72639DTXCID5033888
Show more names
N-3412(CF2Cl)2COStauffer N-3142Dichlorotetrafiuoroacetone
204-829-0Stauffer N-3,4121,3-dichloro-1,1,3,3-tetrafluoropropan-2-one1,3-Dichloro-1,1,3,3-tetrafluoroacetoneNSC 62662sym-Dichlorotetrafluoroacetone1,1,3,3-Tetrafluoro-1,3-dichloroacetone4FK
Database identifiers
- CAS
127-21-9- PubChem CID
- 31376
- DTXSID
DTXSID1073159- UNII
- E6M7M72K7Z
- EC Number
- 204-829-0
- Nikkaji
- J5.389I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Ketones
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 100 °C · <100°C
- Boiling point
- 44 °C · 44 °C
- Density
- 1.52 · 1.52
- refractive index
- 1.33 · 1.33
- Flash point
- None
- form
- liquid
- color
- Clear
- CAS DataBase Reference
- 127 · 127-21-9(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · 2-Propanone, 1,3-dichloro-1,1,3,3-tetrafluoro- (127-21-9)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazards Summary
Causes somnolence and stomach ulceration in oral lethal-dose studies of rats; Causes convulsions in inhalation lethal-concentration studies of rodents; [RTECS] A skin and strong eye irritant; Toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See 2-Propanone, 1,1,1-trifluoro- and 1,1,1,5,5,5-Hexafluoroacetylacetone.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLC50 (rat) = 4,800 mg/m3
Safety data
- rtecs
- UC1575000
- ridadr
- 2927
- hs_code
- 2914790090
- Toxicity
- LD50 oral in rat: 61mg/kg
- risk_code
- 23/24/25-34-36/37/38-24/25-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
Related reactions
2 records
Compound notes
Loading…