Encyclopedia / Pharmaceutical Intermediates

1,1,1-TRIFLUORO-2,4-HEXANEDIONE

CAS：400-54-4
MW:168.11379
MF：C6H7F3O2

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1,1,1-TRIFLUORO-2,4-HEXANEDIONE

1.2 Synonyms: 1-(Trifluoroacetyl)butan-2-one, 2,4-Dioxo-1,1,1-trifluorohexane; 1,1,1-trifluoro-4-hexanedione; 1,1,1-TRIFLUOROHEXAN-2,4-DIONE; 1,1,1-trifluorohexane-2,4-dione; AKOS MSC-0320; EINECS 206-924-2; MFCD00051306;

1.3 CAS No.: 400-54-4

1.4 CID: 67864

1.5 EINECS: 206-924-2

1.6 Molecular Formula: C6H7F3O2

1.7 Inchi: InChI=1S/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3

1.8 InChkey: SBRYTXXHTKCMFT-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC(=O)CC(=O)C(F)(F)F

1.10 Isomers Smiles: CCC(=O)CC(=O)C(F)(F)F

2. Properties

2.1 Solubility: 微溶 (7.7 g/L) (25 oC),

2.2 Chemical Properties: clear yellow liquid 1,1,1-TRIFLUORO-2,4-HEXANEDIONESupplier

2.3 Color/Form: Clear yellow

2.4 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Description: clear yellow liquid

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

400-54-4Total: 1 Synthesis Route

383-63-1 167 Suppliers

78-93-3

400-54-4 13 Suppliers

7. Precursor and Product

precursor:

383-63-1

product:

754-12-1

430-71-7

76-05-1

6831-84-1

8. Computed Properties

Molecular Weight：168.11379g/mol
Molecular Formula：C₆H₇F₃O₂
Compound Is Canonicalized：True
Exact Mass：1.4
XLogP3-AA：168.03981395
Monoisotopic Mass：168.03981395
Complexity：171
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：34.1
Heavy Atom Count：：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBgMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACASAgBACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==