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Molecule
ID:6497
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₂BrF₄N
Molecular Mass
243.9843928
Exact Mass
242.93067395
Charge
0
InChI
InChI=1S/C6H2BrF4N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKey
LZUYSMHNMFCPBF-UHFFFAOYSA-N
Canonic Smiles
Nc1c(F)c(F)c(c(c1F)F)Br
Isomeric Smiles
Brc1c(F)c(F)c(c(c1F)F)N
Calculated Properties
JChem
Acid pKa
12.722547
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4838803
LogD (pH = 7.4)
2.4838784
Log P
2.4838803
Molar Refractivity
39.2468
Polarizability
14.041834
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
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
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Commercial Catalog
•
Academic Data
Names and Identifiers
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IUPAC Traditional name
•
IUPAC name
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Synonyms
Registration numbers
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CAS Number
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MDL Number
•
PubChem SID
•
PubChem CID
Properties
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Safety Information
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Product Information
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Physical Property
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
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
001178
Apollo Scientific
PC1539
Sigma Aldrich
303631
Academic Data
PubChem
618671
Names and Identifiers
IUPAC Traditional name
4-bromo-2,3,5,6-tetrafluoroaniline
IUPAC name
4-bromo-2,3,5,6-tetrafluoroaniline
Synonyms
4-Bromo-2,3,5,6-tetrafluoroaniline
4-Bromo-2,3,5,6-tetrafluoroaniline 98%
4-溴-2,3,5,6-四氟苯胺
4-Bromo-2,3,5,6-tetrafluoroaniline
Registration numbers
CAS Number
1998-66-9
MDL Number
MFCD00012144
PubChem SID
24858135
160969804
PubChem CID
618671
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
Harmful/Irritant/Light Sensitive/Keep Cold
Source
TSCA Listed
false
Source
GHS Signal Word
Warning
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
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
Risk Statements
20/21/22
-
36/37/38
Source
German water hazard class
3
Source
European Hazard Symbols
Harmful (Xn)
Source
Safety Statements
26
-
36
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
Product Information
Purity
98%
Source
Linear Formula
BrC6F4NH2
Source
Physical Property
Melting Point
59-61°C
Source
59-61 °C(lit.)
Source
Molecule Details
Sigma Aldrich
303631
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)