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40161-54-4 molecular structure
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1-bromo-2-fluoro-4-(trifluoromethyl)benzene

ChemBase ID: 6880
Molecular Formular: C7H3BrF4
Molecular Mass: 242.9963328
Monoisotopic Mass: 241.93542498
SMILES and InChIs

SMILES:
c1(ccc(cc1F)C(F)(F)F)Br
Canonical SMILES:
Brc1ccc(cc1F)C(F)(F)F
InChI:
InChI=1S/C7H3BrF4/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey:
XCTQZIUCYJVRLJ-UHFFFAOYSA-N

Cite this record

CBID:6880 http://www.chembase.cn/molecule-6880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-fluoro-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-2-fluoro-4-(trifluoromethyl)benzene
Synonyms
1-Bromo-2-fluoro-4-(trifluoromethyl)benzene
2-Fluoro-4-(trifluoromethyl)bromobenzene
4-Bromo-3-fluorobenzotrifluoride
1-Bromo-2-fluoro-4-(trifluoromethyl)benzene
2-fluoro-4-trifluoromethylbromobenzne
4-Bromo-3-fluorobenzotrifluoride
4-Bromo-3-fluorobenzotrifluoride 97%
4-溴-3-氟三氟甲苯
CAS Number
40161-54-4
MDL Number
MFCD00042497
Beilstein Number
2641902
PubChem SID
160970187
PubChem CID
142414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.762549  LogD (pH = 7.4) 3.762549 
Log P 3.762549  Molar Refractivity 39.8709 cm3
Polarizability 14.651078 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
154-155°C expand Show data source
154-155°C expand Show data source
155°C expand Show data source
Refractive Index
1.46 expand Show data source
1.4600 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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