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Molecule
ID:7103
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃BrF₄
Molecular Mass
242.9963328
Exact Mass
241.93542498
Charge
0
InChI
InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
InChIKey
LOXSSZUHCPBDMD-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1C(F)(F)F)Br
Isomeric Smiles
c1ccc(c(c1F)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.762549
LogD (pH = 7.4)
3.762549
Log P
3.762549
Molar Refractivity
39.8709
Polarizability
14.646353
Polar Surface Area
0.0
Rotatable Bonds
1
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
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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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Synonyms
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IUPAC Traditional name
•
IUPAC name
Registration numbers
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PubChem SID
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MDL Number
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CAS Number
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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
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC0395
Matrix Scientific
002014
Alfa Aesar
H26337
Academic Data
PubChem
2773345
Names and Identifiers
Synonyms
2-Bromo-6-fluorobenzotrifluoride
2-Bromo-6-fluorobenzotrifluoride 97%
3-Fluoro-2-(trifluoromethyl)bromobenzene
2-溴-6-氟三氟甲苯
2-Bromo-6-fluorobenzotrifluoride
1-Bromo-3-fluoro-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-3-fluoro-2-(trifluoromethyl)benzene
IUPAC name
1-bromo-3-fluoro-2-(trifluoromethyl)benzene
Registration numbers
PubChem SID
160970410
MDL Number
MFCD01631569
CAS Number
261951-85-3
PubChem CID
2773345
Properties
Safety Information
Storage Warning
IRRITANT
Source
Irritant/Light Sensitive
Source
MSDS Link
Download link
Source
TSCA Listed
false
Source
否
Source
European Hazard Symbols
Irritant (Xi)
Source
Risk Statements
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
GHS Hazard statements
H315
-
H319
-
H335
Source
Safety Statements
26
-
37
Source
GHS Precautionary statements
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Product Information
Purity
97%
Source
Physical Property
Density
1.7
Source
Refractive Index
1.472
Source
1.4720
Source
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Irritant (Xi)