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1,1,1,3,3,3-Hexafluorpropan-2-ol

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

HCID 13529
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Grundinformationen

CAS
920-66-1
Standard-SMILES
OC(C(F)(F)F)C(F)(F)F
InChIKey
BYEAHWXPCBROCE-UHFFFAOYSA-N
Summenformel
C3H2F6O
Durchschnittliche Molmasse
168,04 g/mol
Monoisotopische Masse
168,00098366

Überblick

1,1,1,3,3,3-hexafluoro-2-propanol is a clear colorless oily liquid with an aromatic odor. (NTP, 1992) Combustible, may cause burns to skin, eyes and mucous membranes.

Namen und Bezeichner

Bevorzugter Name
1,1,1,3,3,3-Hexafluoro-2-propanol
IUPAC
1,1,1,3,3,3-hexafluoropropan-2-ol
Lokaler Name
1,1,1,3,3,3-Hexafluorpropan-2-ol
Englischer Name
1,1,1,3,3,3-Hexafluoro-2-propanol
Summenformel
C3H2F6O
Molmasse
168.04

Namen und Synonyme

1,1,1,3,3,3-Hexafluoro-2-propanol920-66-1Hexafluoroisopropanol1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OLHFIPHexafluoroisopropyl alcohol1,1,1,3,3,3-HexafluoroisopropanolBis(trifluoromethyl)methanol2H-Hexafluoroisopropanol1,1,1,3,3,3-Hexafluoroisopropyl alcohol2-Propanol, 1,1,1,3,3,3-hexafluoro-2,2,2-Trifluoro-1-(trifluoromethyl)ethanol
Weitere Namen anzeigen
HFPHFIPAHEXAFLUORO-2-PROPANOL(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formatecatalase enzymeN-benzyl-3-methoxy-2-(N-methylacetamido)propanamide1,1,1,3,3,3-HEXAFLUOROPROPANOL
Ethanol, 2,2,2-trifluoro-1-(trifluoromethyl)-1,1,1,3,3,3-Hexafluoro-2-hydroxypropane3D632GYQ50NSC-96336CHEBI:63104RefChem:786091213-059-4hexafluoropropanol

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
20,2 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
7
Frei drehbare Bindungen
0
Schwere Atome
10
Formalladung
0
Komplexität
97,1

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 4 Einträge

PFAS -> Identified in migrating and extractable food contact chemical data

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesSchoenflies notation
LogP1.66
Density · 2 Einträge

1.596 at 68 °F (NTP, 1992) - Denser than water; will sink

1.46 @25 °C

Solubilitygreater than or equal to 100 mg/mL at 68 °F (NTP, 1992)
Flash Point · 2 Einträge

greater than 200 °F (NTP, 1992)

Flash point > 93 °C

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 200 reports by companies from 30 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 2-Propanol, 1,1,1,3,3,3-hexafluoro-

2-Propanol, 1,1,1,3,3,3-hexafluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propanol, 1,1,1,3,3,3-hexafluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 1,1,1,3,3,3-hexafluoropropan-2-ol (EC: 213-059-4)

1,1,1,3,3,3-Hexafluoro-2-propanol: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelCorrosive
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health Hazards · 1 Eintrag

SYMPTOMS: Symptoms of exposure to this compound include a burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, vomiting, abdominal pain; skin irritation, dermatitis, blistering and ulceration of the skin; gangrene, erythema; conjunctivitis, eye injury; dizziness, vertigo, light-headedness; lowered body temperature; cyanosis; respiratory distress; convulsions; collapse; coma; and liver and kidney damage. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema.

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesHexafluoroisopropanol has known human metabolites that include (2S,3S,4S,5R)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Tissue LocationsKidney
Cellular LocationsCytoplasm

Verwendung und Herstellung

U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesMonomers
Industry UsesMonomers
General Manufacturing Information · 2 Einträge

Pharmaceutical and Medicine Manufacturing

2-Propanol, 1,1,1,3,3,3-hexafluoro-: ACTIVE

Anwendungen

Verwenden1,1,1,3,3,3-Hexafluoro-2-propanol effects the native state of proteins, denaturing them as well as stabilizing the α-helical conformation of unfolded proteins and polypeptides.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Bromcyan2-Propanol, 1,1,1,2,3,3,3-heptafluoro-2-(Trimethylsiloxy)pentafluoropropeneMethyl 3,3,3-Trifluoro-2-hydroxy-2-trifluoromethylpropionate

Zugehörige Reaktionen

320
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 2259
HRID 2259als Lösungsmitteluspto-grants-1998_03
Reaktionsgleichung von HRID 13867
HRID 13867als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 15692
HRID 15692als Produktuspto-grants-2010_06
Reaktionsgleichung von HRID 19838
HRID 19838als Lösungsmitteluspto-grants-2010_06
Reaktionsgleichung von HRID 79102
HRID 79102als Lösungsmitteluspto-grants-2014_09
Reaktionsgleichung von HRID 88436
HRID 88436als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 98484
HRID 98484als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 101876
HRID 101876als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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Datenbank-Bezeichner

CAS
920-66-1
PubChem CID
13529
DTXSID
DTXSID1022134
ChEMBL
CHEMBL1231750
ChEBI
CHEBI:63104
UNII
3D632GYQ50
EC Number
213-059-4
Nikkaji
J50.987F
Boiling Point · 2 Einträge

138 °F at 760 mmHg (NTP, 1992)

59 °C @760 [mm Hg]

Melting Point25 °F (NTP, 1992)
Vapor Pressure · 2 Einträge

158 mmHg at 72 °F ; 556 mmHg at 124 °F; 1468 mmHg at 167 °F (NTP, 1992)

159.0 [mmHg]

Physical Description · 3 Einträge

1,1,1,3,3,3-hexafluoro-2-propanol is a clear colorless oily liquid with an aromatic odor. (NTP, 1992) Combustible, may cause burns to skin, eyes and mucous membranes.

Liquid; Gas Vapor

Colorless to light colored liquid; [CAMEO] Melting point = -4 deg C; Miscible in water; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt
4 °C · −4 °C(lit.)
Siedepunkt
59 °C · 59 °C(lit.)
Dichte
1.596 g/mL · 1.596 g/mL at 25 °C(lit.)
Dampfdruck
269 hPa · 269 hPa (30 °C)
Brechungsindex
20 · n20/D 1.275(lit.)
Flammpunkt
4 · 4,4°C
storage temp.
30 °C · Store below +30°C.
Löslichkeit
soluble in Chloroform, Ethyl Acetate
pka
1 · pK1:9.42 (25°C)
Aggregatzustand
Solid
Wichte
1.596 · 1.596
Farbe
White to yellow
PH
3 · 3-4 (H2O)Aqueous solution
Wasserlöslichkeit
1000 g/L · 1000 g/L (25 ºC)
BRN
1841007 · 1841007
Henry's Law Constant
1 · 1.0×10-1 mol/(m3Pa) at 25℃, I. et al. (1999)
Stabilität
Stable. Incompatible with strong acids, strong bases, alkali metals.
InChI
1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChIKey
BYEAHWXPCBROCE-UHFFFAOYSA-N
SMILES
OC(C(F)(F)F)C(F)(F)F
LogP
1.5 at · 1.5 at 25℃
Oberflächenspannung
67.1 mN/m · 67.1mN/m at 1g/L and 19.8℃
CAS Datenbank
920 · 920-66-1(CAS DataBase Reference)
NIST chemische Informationen
2 · 2-Propanol, 1,1,1,3,3,3-hexafluoro-(920-66-1)
EPA chemische Informationen
1 · 1,1,1,3,3,3-Hexafluoro-2-propanol (920-66-1)
Hazards SummaryDestructive to tissues and can cause chemical pneumonitis, liver and kidney injury, convulsions, coma, and death; [CAMEO] Corrosive to skin; Harmful by inhalation; Can cause chemical pneumonitis; [MSDSonline]
Reactive GroupAlcohols and Polyols
Reactivity Profile1,1,1,3,3,3-HEXAFLUORO-2-PROPANOL is incompatible with acids, acid chlorides and oxidizing agents. (NTP, 1992)
Air and Water ReactionsWater soluble.
Hazard Classes and CategoriesAcute Tox. 4 (90.5%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Protective Action Criteria (PAC) · 3 Einträge

1.3 [ppm]

15 [ppm]

87 [ppm]

Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Toxikologische Informationen

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLC50 (rat) = 1,974 ppm/4h

Sicherheitsdaten

F
27
wgk
2
tsca
TSCA listed
ridadr
UN 2922 8/PG 2
hs_code
2905590090
RTECS-Nr.
UB6450000
risk_code
20/22-34
Toxizität
LD50 orally in Rabbit: 1500 mg/kg
hazard_code
C,Xi
hazard_note
Corrosive
safety_code
26-36/37/39-45-27
hazard_class
8
packing_group
II
Speicherklasse
8A - Combustible corrosive hazardous materials
Hazard Classifications
Eye Dam. 1Repr. 2Skin Corr. 1ASTOT RE 2
Chloromethyl-1,1,1,3,3,3-hexafluoroisopropyl ether
Phenylformiat
Ammoniumtrifluoracetat
Hexachloraceton
Hexafluoraceton
Natriumtrifluoracetat

Nachgelagerte Produkte

Sevoflurane2,2,2-Trifluor-1-(trifluormethyl)ethyltoluol-p-sulfonatTris(1,1,1,3,3,3-hexafluoro-2-propyl) phosphite

Ergänzende Hinweise

DefinitionChEBI: An organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane.