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Molecule
ID:6520
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₄H₄F₇N
Molecular Mass
199.0700824
Exact Mass
199.02319667
Charge
0
InChI
InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2
InChIKey
WBGBQSRNXPVFDB-UHFFFAOYSA-N
Canonic Smiles
NCC(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
C(N)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.124531806
LogD (pH = 7.4)
1.4405493
Log P
1.7309228
Molar Refractivity
24.7049
Polarizability
9.44986
Polar Surface Area
26.02
Rotatable Bonds
3
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
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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Names and Identifiers
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IUPAC name
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Synonyms
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IUPAC Traditional name
Registration numbers
Properties
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Product Information
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Physical Property
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
001209
Apollo Scientific
PC4396
Sigma Aldrich
730254
Alfa Aesar
L16776
Academic Data
PubChem
67807
Names and Identifiers
IUPAC name
2,2,3,3,4,4,4-heptafluorobutan-1-amine
Synonyms
2,2,3,3,4,4,4-Heptafluorobutylamine
2,2,3,3,4,4,4-Heptafluorobutylamine
1H,1H-Perfluorobutylamine 97%
2,2,3,3,4,4,4-Heptafluorobutylamine
2,2,3,3,4,4,4-七氟丁基胺
IUPAC Traditional name
2,2,3,3,4,4,4-heptafluorobutan-1-amine
Registration numbers
CAS Number
374-99-2
MDL Number
MFCD00014817
PubChem CID
67807
PubChem SID
160969827
EC Number
206-780-0
Beilstein Number
1761906
Molecule Details
Sigma Aldrich
730254
Packaging
1, 5 g in glass bottle
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
•
Beilstein Number
Properties
Product Information
Purity
98%
Source
96%
Source
97%
Source
Empirical Formula (Hill Notation)
C4H4F7N
Source
Physical Property
Boiling Point
70-71°C
Source
70-71°C
Source
1.4930
Source
1.304
Source
1.3040
Source
1.304
Source
1.493
Source
1.456 g/mL at 25 °C
Source
none°C
Source
208.4 °F
Source
98 °C
Source
Safety Information
false
Source
否
Source
Download link
Source
Download link
Source
IRRITANT-HARMFUL, TOXIC
Source
Corrosive
Source
GHS Hazard statements
H314
Source
H314
-
H318
-
H335
Source
GHS Signal Word
Danger
Source
GHS Precautionary statements
P280
-
P305+P351+P338
-
P310
Source
P260
-
P303+P361+P353
-
P305+P351+P338
-
P301+P330+P331
-
P405
-P501A
Source
Risk Statements
34
Source
34
-
37
Source
Safety Statements
26
-
36/37/39
-
45
Source
German water hazard class
3
Source
European Hazard Symbols
Corrosive (C)
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
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
RTECS
EO5190000
Source
UN Number
UN2735
Source
Packing Group
III
Source
Hazard Class
8
Source
Refractive Index
Density
Flash Point
TSCA Listed
MSDS Link
Storage Warning
Source