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Molecule
ID:6880
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/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey
XCTQZIUCYJVRLJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1F)C(F)(F)F
Isomeric Smiles
c1(ccc(cc1F)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
14.651078
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
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RDKit
•
JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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
001706
Apollo Scientific
PC1423A
Bide Pharmatech
BD10154
Chemik
CHB53987
Alfa Aesar
B20117
Academic Data
PubChem
142414
Registration numbers
MDL Number
MFCD00042497
CAS Number
40161-54-4
Beilstein Number
2641902
PubChem CID
142414
PubChem SID
160970187
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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MDL Number
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CAS Number
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Beilstein Number
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PubChem CID
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PubChem SID
Properties
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Product Information
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Physical Property
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Safety Information
Properties
Product Information
Purity
97%
Source
Physical Property
Boiling Point
154-155°C
Source
155°C
Source
154-155°C
Source
Refractive Index
1.46
Source
1.4600
Source
Safety Information
false
Source
否
Source
Download link
Source
IRRITANT
Source
Irritant
Source
H315
-
H319
-
H335
Source
Risk Statements
36/37/38
Source
Safety Statements
26
-
37
Source
European Hazard Symbols
Irritant (Xi)
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 Precautionary statements
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
TSCA Listed
MSDS Link
Storage Warning
GHS Hazard statements
Names and Identifiers
Synonyms
4-Bromo-3-fluorobenzotrifluoride
4-Bromo-3-fluorobenzotrifluoride 97%
2-fluoro-4-trifluoromethylbromobenzne
1-Bromo-2-fluoro-4-(trifluoromethyl)benzene
4-溴-3-氟三氟甲苯
4-Bromo-3-fluorobenzotrifluoride
2-Fluoro-4-(trifluoromethyl)bromobenzene
1-Bromo-2-fluoro-4-(trifluoromethyl)benzene
IUPAC name
1-bromo-2-fluoro-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-2-fluoro-4-(trifluoromethyl)benzene
Names and Identifiers
•
Synonyms
•
IUPAC name
•
IUPAC Traditional name
Irritant (Xi)