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Molecule
ID:8066
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₆H₃F₄N
Molecular Mass
165.0883328
Exact Mass
165.02016198
Charge
0
InChI
InChI=1S/C6H3F4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
InChIKey
SPSWJTZNOXMMMV-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1F)N)F
Isomeric Smiles
c1(c(c(cc(c1F)F)F)F)N
Calculated Properties
JChem
Acid pKa
12.879425
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7151276
LogD (pH = 7.4)
1.7151263
Log P
1.7151276
Molar Refractivity
31.624
Polarizability
10.760454
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
•
RDKit
•
JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC name
•
IUPAC Traditional name
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Synonyms
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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MP Biomedicals
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Sigma Aldrich
References
•
PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC6690
MP Biomedicals
05221523
Matrix Scientific
003487
Sigma Aldrich
104345
Chemik
CHB82400
Alfa Aesar
A13898
Academic Data
PubChem
12786
Names and Identifiers
IUPAC name
2,3,5,6-tetrafluoroaniline
IUPAC Traditional name
2,3,5,6-tetrafluoroaniline
Synonyms
2,3,5,6-Tetrafluoroaniline
2,3,5,6-Tetrafluoroaniline 98%
2,3,5,6-四氟苯胺
2,3,5,6-Tetrafluoroaniline
Registration numbers
CAS Number
700-17-4
MDL Number
MFCD00007644
Beilstein Number
2211579
EC Number
211-840-4
PubChem SID
24846639
160971373
PubChem CID
12786
Molecule Details
MP Biomedicals
05221523
MP Biomedicals Rare Chemical collection
Sigma Aldrich
104345
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
Beilstein Number
•
EC Number
•
PubChem SID
•
PubChem CID
Properties
Product Information
Purity
98%
Source
97%
Source
Certificate of Analysis
Download link
Source
Linear Formula
HC6F4NH2
Source
Physical Property
Melting Point
31-32°C
Source
31-33°C
Source
31-32 °C(lit.)
Source
29-33°C
Source
158°C
Source
158 °C(lit.)
Source
157-158°C
Source
62°C
Source
145.4 °F
Source
63 °C
Source
62°C(143°F)
Source
1.744
Source
Safety Information
IRRITANT
Source
Harmful/Irritant/Light Sensitive/Keep Cold
Source
false
Source
否
Source
Download link
Source
Download link
Source
Download link
Source
GHS Signal Word
Warning
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
Risk Statements
36/37/38
Source
20/21/22
-
36/38
Source
Safety Statements
26
Source
26
-
36/37
Source
German water hazard class
3
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
UN Number
UN2811
Source
Hazard Class
6.1
Source
Packing Group
III
Source
Boiling Point
Flash Point
Density
Storage Warning
TSCA Listed
MSDS Link
Source
Source