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Molecule
ID:94304
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₃H₂F₆O
Molecular Mass
168.0377992
Exact Mass
168.000984
Charge
0
InChI
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChIKey
BYEAHWXPCBROCE-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)C(F)(F)F
Isomeric Smiles
OC(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.974499
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.44993
LogD (pH = 7.4)
1.3489344
Log P
1.4513825
Molar Refractivity
18.8317
Polarizability
7.098615
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
Synonyms
•
IUPAC name
Registration numbers
Properties
•
Physical Property
•
Safety Information
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC1587
Sigma Aldrich
440671
Alfa Aesar
42291
Academic Data
PubChem
2724852
Names and Identifiers
IUPAC Traditional name
hexafluoro(
2
H)propan-2-(
2
H)ol
Synonyms
1,1,1,3,3,3-Hexafluoroisopropanol-d2
HFP-d2
Hexafluoroisopropanol-d2
Deuterated 1,1,1,3,3,3-hexafluoro-2-propanol
1,1,1,3,3,3-Hexafluoro-2-propanol-d2
Deuterated HFP
1,1,1,3,3,3-六氟代-2-丙醇-d2
1,1,1,3,3,3-Hexafluoro-2-propanol-d
IUPAC name
hexafluoro(
2
H)propan-2-(
2
H)ol
Registration numbers
CAS Number
51219-87-5
38701-74-5
MDL Number
MFCD00037559
PubChem CID
2724852
PubChem SID
162080958
24867618
EC Number
254-091-9
Molecule Details
Sigma Aldrich
440671
Packaging
1, 10 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
PubChem CID
•
PubChem SID
•
EC Number
Properties
Physical Property
Melting Point
-3.3°C
Source
-4 °C(lit.)
Source
-40°C
Source
Boiling Point
57.5-58°C
Source
59 °C(lit.)
Source
59°C
Source
Density
1.62
Source
1.615 g/mL at 25 °C
Source
1.60
Source
n20/D 1.275(lit.)
Source
M+2
Source
Liquid, packaged in prescored ampoules
Source
Safety Information
Corrosive
Source
Moisture Sensitive
Source
P280
-
P305+P351+P338
-
P310
Source
P260
-
P301+P310
-
P303+
P361
+P353
-
P305+P351+P338
-
P361
-
P405
-P501A
Product Information
mol wt 170.03 by atom % calculation
Source
(CF3)2CDOD
Source
99 atom % D
Source
Source
GHS Hazard statements
H302
-
H312
-
H314
-
H332
Source
H301
-
H311
-
H332
-
H314
-
H318
Source
UN Number
3265
Source
UN1760
Source
Risk Statements
20/21/22
-
34
Source
German water hazard class
3
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
European Hazard Symbols
Corrosive (C)
Source
Harmful (X)
MSDS Link
Download link
Source
Packing Group
2
Source
III
Source
GHS Signal Word
Danger
Source
RID/ADR
UN 3265 8/PG 2
Source
Safety Statements
26
-
27
-
28
-
36/37/39
Source
9
-
26
-
36/37/39
-
45
Source
Hazard Class
8
Source
TSCA Listed
否
Source
Refractive Index
Mass Shift
Apperance
Storage Warning
GHS Precautionary statements
Mol. Weight
Linear Formula
Isotopic Purity
Source
Source
Source