CAS 13098-39-0|Hexafluoroacetone sesquihydrate

Introduction:Basic information about CAS 13098-39-0|Hexafluoroacetone sesquihydrate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Common NameHexafluoroacetone sesquihydrate
CAS Number13098-39-0Molecular Weight386.09000
Density1.496g/cm3Boiling Point234.3ºC at 760mmHg
Molecular FormulaC6H6F12O5Melting Point10ºC
MSDS/Flash Point104.3ºC

Names

Name1,1,1,3,3,3-hexafluoropropan-2-one,trihydrate
SynonymMore Synonyms

Chemical & Physical Properties

Density1.496g/cm3
Boiling Point234.3ºC at 760mmHg
Melting Point10ºC
Molecular FormulaC6H6F12O5
Molecular Weight386.09000
Flash Point104.3ºC
Exact Mass386.00200
PSA61.83000
LogP3.16730
Vapour Pressure5010mmHg at 25°C
InChIKeyVAIZVCMDJPBJCM-UHFFFAOYSA-N
SMILESO.O.O.O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F
StabilityStable. Reacts with DMSO.

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UC2660000
CHEMICAL NAME :
2-Propanone, hexafluoro-, sesquihydrate
CAS REGISTRY NUMBER :
13098-39-0
LAST UPDATED :
199710
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C3-F6-O.3/2H2-O
MOLECULAR WEIGHT :
193.06
WISWESSER LINE NOTATION :
FXFFVXFFF 2 &QH 3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
670 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRTXB2 CRC Critical Reviews in Toxicology. (CRC Press, Inc., 2000 Corporate Blvd., NW, Boca Raton, FL 33431) V.1- 1971- Volume(issue)/page/year: 21,149,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1215,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1215,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03172 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2600 mg/kg/2W-I
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Blood - changes in bone marrow (not otherwise specified) Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555368 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
1820 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 68,188,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
1820 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male
REFERENCE :
TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 4,135,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
546 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 40,29,1984

Safety Information

Hazard CodesXi,T
Risk PhrasesR24/25
Safety PhrasesS36-S45
RIDADRUN 2552
RTECSUC2660000
Packaging GroupII
Hazard Class6.1(a)

Synonyms

Hexafluoro-2-propanone sesquihydrate
MFCD00149063
2-Propanone,hexafluoro-,sesquihydrate
1,1,1,3,3,3-Hexafluoroacetone sesquihydrate
Hexafluoroacetone 1.5-hydrate
Acetone,hexafluoro-,sesquihydrate
Hexafluoroacetone sesquihydrate
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