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Molecule
ID:6767
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₂F₅N
Molecular Mass
183.078796
Exact Mass
183.01074017
Charge
0
InChI
InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKey
NOXLGCOSAFGMDV-UHFFFAOYSA-N
Canonic Smiles
Fc1c(N)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)N
Calculated Properties
JChem
Acid pKa
13.217694
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8578296
LogD (pH = 7.4)
1.857829
Log P
1.8578296
Molar Refractivity
31.8404
Polarizability
10.768067
Polar Surface Area
26.02
Rotatable Bonds
0
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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JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC name
•
Synonyms
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IUPAC Traditional name
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
•
PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
001560
Apollo Scientific
PC5420
InterBioScreen
BB_SC-0016
Sigma Aldrich
103713
76670
Chemik
CHB82500
Alfa Aesar
A19348
Academic Data
PubChem
13040
Names and Identifiers
IUPAC name
pentafluoroaniline
Synonyms
2,3,4,5,6-Pentafluoroaniline
2,3,4,5,6-五氟苯胺
2,3,4,5,6-Pentafluoroaniline
Pentafluoroaniline 99%
Perfluoroaniline
五氟苯胺
Pentafluoroaniline
IUPAC Traditional name
2,3,4,5,6-pentafluoroaniline
Registration numbers
MDL Number
MFCD00007643
CAS Number
771-60-8
PubChem SID
160970074
24846618
24887032
PubChem CID
13040
EC Number
212-234-2
Beilstein Number
1819387
Molecule Details
Sigma Aldrich
103713
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
PubChem SID
•
PubChem CID
•
EC Number
•
Beilstein Number
Properties
Physical Property
Boiling Point
153°C
Source
153-157°C
Source
153 °C(lit.)
Source
156-157°C
Source
Melting Point
35-36°C
Source
33-37°C
Source
33-35 °C(lit.)
Source
33-35 °C
Source
34-37°C
Source
1.744
Source
73°C
Source
165.2 °F
Source
74 °C
Source
73°C(163°F)
Source
Safety Information
IRRITANT
Source
Irritant/Light Sensitive/Keep Cold
Source
BY7920000
Source
Download link
Source
Download link
Source
Product Information
99%
Source
≥98.0% (GC)
Source
98+%
Source
C6F5NH2
Source
purum
Source
Download link
Source
TSCA Listed
true
Source
是
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P302+P352
-
P405
-P501A
Source
Risk Statements
36/37/38
Source
22
-
36/37/38
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
GHS Hazard statements
H315
-
H319
-
H335
Source
H301
-
H315
-
H319
-
H335
Source
GHS Signal Word
Warning
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
German water hazard class
3
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Density
Flash Point
Storage Warning
RTECS
MSDS Link
Purity
Linear Formula
Grade
Source
Source
Irritant (Xi)
Harmful (X)
