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13098-39-0

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Basic Information
CAS No.: 13098-39-0
Name: HEXAFLUOROACETONE SESQUIHYDRATE
Molecular Structure:
Molecular Structure of 13098-39-0 (HEXAFLUOROACETONE SESQUIHYDRATE)
Formula: C3F6 O . 3/2 H2 O
Molecular Weight: 193.06
Synonyms: 2-Propanone,1,1,1,3,3,3-hexafluoro-, sesquihydrate (8CI); 2-Propanone, hexafluoro-,sesquihydrate; Hexafluoroacetone sesquihydrate
EINECS: 211-644-9
Density: 1.496g/cm3
Melting Point: 10 °C
Boiling Point: 234.3°Cat760mmHg
Flash Point: 104.3°C
Solubility: Toxicity data substantial

Stability

    Stable. Reacts with DMSO.

Toxicology

    Harmful if inhaled, swallowed or absorbed throughthe skin. Toxicology not fully investigated.

    Toxicity data

Appearance: colourless liquid
Hazard Symbols:
Risk Codes: 24/25-36/37/38-40
Safety: A poison by ingestion, intraperitoneal, and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F−. See also HEXAFLUOROACETONE.
PSA: 61.83000
LogP: 3.16730
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Chemistry

Molecular Structure of Hexafluoro-2-propanone sesquihydrate (CAS NO. 13098-39-0):

IUPAC Name: 1,1,1,3,3,3-Hexafluoropropan-2-one trihydrate 
Molecular Formula: C6H6F12O5
Molecular Weight: 386.089678 g/mol
H-Bond Donor: 3
H-Bond Acceptor: 17
Canonical SMILES: C(=O)(C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)C(F)(F)F.O.O.O
InChI: InChI=1S/2C3F6O.3H2O/c2*4-2(5,6)1(10)3(7,8)9;;;/h;;3*1H2
InChIKey: VAIZVCMDJPBJCM-UHFFFAOYSA-N
Melting Point: 10 °C
Density: 1.69
Enthalpy of Vaporization: 22.54 kJ/mol
Boiling Point: °C at 760 mmHg
Vapour Pressure: 5010 mmHg at 25 °C

Toxicity Data With Reference

1.    

orl-mus LD50:300 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 13 (1970),1215.
2.    

ipr-mus LD50:250 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 13 (1970),1215.
3.    

ivn-mus LD50:180 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#03172 .

Safety Profile

Safety Information of Hexafluoro-2-propanone sesquihydrate (CAS NO. 13098-39-0):
Hazard Codes: Xi Irritant,T Toxic
Hazard Note: Highly Toxic/Irritant
Risk Statements: 24/25-36/37/38-40
R24:Toxic in contact with skin
R25 :Toxic if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
R40:Limited evidence of a carcinogenic effect
Safety Statements: 36-45
S36:Wear suitable protective clothing
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 2552
RTECS: UC2660000
HazardClass: 6.1(a)
PackingGroup: II
A poison by ingestion, intraperitoneal, and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F−. See also HEXAFLUOROACETONE.

Specification

  Hexafluoro-2-propanone sesquihydrate with cas registry number of 13098-39-0 is clear colorless liquid, known as Acetone, hexafluoro-, sesquihydrate ; CCRIS 4653 ; Hexafluoroacetone sesquihydrate ; 2-Propanone, 1,1,1,3,3,3-hexafluoro-, hydrate (2:3) ; 2-Propanone, hexafluoro-, sesquihydrate .