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Home> Encyclopedia > Hot Product Listed 1   > 1,1,1,3,3,3-Hexafluoro-2-propanol
920-66-1 structure

1,1,1,3,3,3-Hexafluoro-2-propanol

Iupac Name:1,1,1,3,3,3-hexafluoropropan-2-ol
CAS No.:920-66-1
EINECS(EC#): 213-059-4
Molecular Weight:168.038
Molecular Formula:C3H2F6O (isomer)
Names and Identifiers
Synonyms

(CF3)2CHOH .HFIP 1 1 1 3 3 3-hexafluoroisopropanol 1,1,1,3,3,3-hexafluoro isopropanol 1,1,1,3,3,3-hexafluoro propan-2-ol 1,1,1,3,3,3-Hexafluoro-2-hydroxypropane 1,1,1,3,3,3-hexafluoro-2-propano 1,1,1,3,3,3-Hexafluoro-2-propanol 1,1,1,3,3,3-Hexafluoro-2-propanol (Peptide Grade) 1,1,1,3,3,3-Hexafluoro-2-propanol glass distilled, derivatization grade 1,1,1,3,3,3-Hexafluoro-2-propanol high purity grade 99.95+% 1,1,1,3,3,3-Hexafluoro-2-propanol, >=99% 1,1,1,3,3,3-Hexafluoro-2-propanol, >=99.5% 1,1,1,3,3,3-Hexafluoro-2-propanol, 99%, for analysis 1,1,1,3,3,3-Hexafluoro-2-propanol, 99.5+%, pure 1,1,1,3,3,3-Hexafluoro-2-propanol, 99.8%, for peptide synthesis 1,1,1,3,3,3-Hexafluoro-2-propanol, 99.9%, for spectroscopy 1,1,1,3,3,3-Hexafluoro-2-propanol, for GC derivatization, >=99.8% 1,1,1,3,3,3-Hexafluoro-2-propanol, puriss., >=99.0% (GC) 1,1,1,3,3,3-hexafluoro-2-propanolakahfip,hexafluoroisopropanol 1,1,1,3,3,3-hexafluoroisopropane 1,1,1,3,3,3-Hexafluoroisopropanol 1,1,1,3,3,3-HEXAFLUORO-ISOPROPANOL 1,1,1,3,3,3-Hexafluoroisopropyl alcohol 1,1,1,3,3,3-hexafluoro-propan-2-ol 1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL 1,1,1,3,3,3-Hexafluoropropanol 1,1,1,3,3,3-hexafluoropropanol-2 1,1,3,3,3-Hexafluoro-2-propanol 1,1,3,3,3-Hexafluoroisopropanol 1,1,3,3,3-Hexafluoroisopropyl alcohol 105113-EP2299326A1 2,2,2-Trifluoro-1-(trifluoromethyl)ethanol 2,2-Trifluoro-1-(trifluoromethyl)ethanol 29463-77-2 2h-hexafluoro-2-propanol 2H-Hexafluoroisopropanol 2H-Hexafluoropropan-2-ol 2H-PERFLUOROPROPAN-2-OL 2-Propanol, 1,1,1,3,3,3-hexafluoro- 2-Propanol,1,1,3,3,3-hexafluoro- 2-Propanol,hexafluoro-(8ci,9ci) 3D632GYQ50 49196-EP2311823A1 920-66-1 AB1011875 AC1L21WU ACMC-1AHST AI3-29336 AJ-46070 AKOS003791253 AN-22239 ANW-39792 AS-19154 BCP05614 Bis(trifluoromethyl)methanol BP-21416 BRN 1841007 BYEAHWXPCBROCE-UHFFFAOYSA-N CCRIS 6043 CF3CH(OH)CF3 CFH CH0029 CHEBI:63104 CHEMBL1231750 CM10055 CS-0017220 CTK3J6848 DTXSID1022134 EC 213-059-4 EINECS 213-059-4 Ethanol, 2,2,2-trifluoro-1-(trifluoromethyl)- Ethanol,2,2-trifluoro-1-(trifluoromethyl)- F9994-0607 FT-0605913 hexafluorisopropanol Hexafluoro-2-propanol Hexafluoroisopropanol Hexafluoroisopropyl alcohol HFIP I14-1237 InChI=1/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10 KS-0000004L KSC496Q4R LS-1940 LS40314 M-6020 MCULE-4865132613 MFCD00011651 NCIOpen2_001854 NSC 96336 NSC96336 NSC-96336 Q-101270 RP23058 RTR-028956 SBB058744 SC-23146 SCHEMBL199 Sevoflurane Related Compound C, United States Pharmacopeia (USP) Reference Standard SR-01000944926 SR-01000944926-1 ST2414704 ST51037879 TR-028956 TRA0098815 UNII-3D632GYQ50 WLN: FXFFYQXFFF X4902 ZH10010 ZINC3860857

Inchi
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChkey
BYEAHWXPCBROCE-UHFFFAOYSA-N
Canonical Smiles
C(C(F)(F)F)(C(F)(F)F)O
Isomers Smiles
C(C(F)(F)F)(C(F)(F)F)O
Properties
Appearance
Colorless liquid
Density
1.596 g/mL at 25 °C(lit.)
Melting Point
−4 °C(lit.)
Boiling Point
25° F (NTP, 1992)
Vapour
158 mm Hg at 72 ° F ; 556 mm Hg at 124° F; 1468 mm Hg at 167° F (NTP, 1992)
Refractive Index
n20/D 1.275(lit.)
Flash Point
greater than 200° F (NTP, 1992)
Solubility
1000 g/L (25 oC)
Stability
Stable. Incompatible with strong acids, strong bases, alkali metals.
HS Code
29055910
Storage temp
Store at RT.
Safety and Handling
Hazard Codes
C
Risk Statements
R20/22;R34
Safety Statements
S26;S36/37/39;S45
HazardClass
8
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UB6450000
CHEMICAL NAME :
2-Propanol, 1,1,1,3,3,3-hexafluoro-
CAS REGISTRY NUMBER :
920-66-1
LAST UPDATED :
199712
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C3-H2-F6-O
MOLECULAR WEIGHT :
168.05
WISWESSER LINE NOTATION :
FXFFYQXFFF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1974 ppm/4H
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Lungs, Thorax, or Respiration - dyspnea Blood - other changes
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571423
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 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 :
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 :
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#03623 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83909 No. of Facilities: 14 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 367 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83909 No. of Facilities: 23 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 135 (estimated) No. of Female Employees: 113 (estimated)
PackingGroup
II
Transport
UN 2922 8/PG 2
Specification

The?IUPAC name of?Hexafluoroisopropanol is?1,1,1,3,3,3-hexafluoropropan-2-ol?. With the CAS registry number 920-66-1, it is also named as?1,1,1,3,3,3-Hexafluoroisopropanol ; 1,1,1,3,3,3-Hexafluoroisopropyl alcohol ; 2,2,2-Trifluoro-1-(trifluoromethyl)ethanol ; Bis(trifluoromethyl)methanol ; Ethanol, 2,2,2-trifluoro-1-(trifluoromethyl)- ; HFIP .

The Hexafluoroisopropanol?is a colorless, volatile liquid?with a strong, pungent odor. It is miscible soluble in water and other solvents.?It is incompatible with acids, acid chlorides and oxidizing agents.?And this product is probably combustible.?When heated to decomposition it emits toxic fumes of F?. Industrially Hexafluoroisopropanol?is used as an intermediate for pharmaceuticals (anesthetics) and agrochemicals or as a solvent and cleaner in electronics. Because of its acidity (pKa = 9.3), it also can be used as acid in volatile buffers for ion pair HPLC - mass spectrometry of nucleic acids. It has also found use in biochemistry to solubilize peptides.

The Hexafluoroisopropanol?can be obtained?from hexafluoropropylene via hexafluoroacetone, which is reduced by catalytic hydrogenation or by hydride reagents. (CF3)2CO + H2 → (CF3)2CHOH

The Hexafluoroisopropanol is harmful by inhalation and if swallowed.?It can cause burns.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?Take off immediately all contaminated clothing.

The other characteristics of this product can be summarized as:?(1)ACD/BCF (pH 5.5): 16.71 ; (2)ACD/BCF (pH 7.4): 16.64 ; (3)ACD/KOC (pH 5.5): 261.22 ; (4)ACD/KOC (pH 7.4): 260.08 ; (5)#H bond acceptors: 1 ; (6)#H bond donors: 1 ; (7)#Freely Rotating Bonds: 1 ; (8)Index of Refraction: 1.268 ; (9)Molar Refractivity: 18.35 cm3 ; (10)Molar Volume: 108.7 cm3 ; (11)Polarizability: 7.27×10-24 cm3 ; (12)Surface Tension: 14.6 dyne/cm ; (13)Enthalpy of Vaporization: 35.17 kJ/mol ; (14)Vapour Pressure: 159 mmHg at 25°C. People can use the following data to convert to the molecule structure.?SMILES: FC(F)(F)C(O)C(F)(F)F;?InChI: InChI=1/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H.

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg) ? Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.
mouse LD50 intravenous 180mg/kg (180mg/kg) ? U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03623,
mouse LD50 oral 600mg/kg (600mg/kg) ? Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.
rat LC50 inhalation 1974ppm/4H (1974ppm) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BLOOD: OTHER CHANGES
National Technical Information Service. Vol. OTS0571423,

Report

Reported in EPA TSCA Inventory.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1C

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:168.038g/mol
  • Molecular Formula:C3H2F6O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:168.001
  • Monoisotopic Mass:168.001
  • Complexity:97.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:10
  • 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: AAADcQBAIcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAACAAACBSggBIAAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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