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261952-20-9 molecular structure
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1-bromo-4-methyl-2-(trifluoromethyl)benzene

ChemBase ID: 22414
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
c1c(cc(c(c1)Br)C(F)(F)F)C
Canonical SMILES:
Cc1ccc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C8H6BrF3/c1-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKey:
WXXDBPIOFOYRLP-UHFFFAOYSA-N

Cite this record

CBID:22414 http://www.chembase.cn/molecule-22414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-methyl-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-4-methyl-2-(trifluoromethyl)benzene
Synonyms
2-Bromo-5-methylbenzotrifluoride
1-BroMo-4-Methyl-2-(trifluoroMethyl)benzene
4-Bromo-alpha,alpha,alpha-trifluoro-m-xylene
2-Bromo-5-methylbenzotrifluoride
1-Bromo-4-methyl-2-(trifluoromethyl)benzene
4-Bromo-3-(trifluoromethyl)toluene
2-Bromo-5-methylbenzotrifluoride 98%
2-溴-5-甲基三氟甲苯
CAS Number
261952-20-9
MDL Number
MFCD01631586
PubChem SID
160985721
PubChem CID
2779339

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1332684  LogD (pH = 7.4) 4.1332684 
Log P 4.1332684  Molar Refractivity 44.6957 cm3
Polarizability 16.346678 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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