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86845-28-5 molecular structure
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1-bromo-3-methyl-5-(trifluoromethyl)benzene

ChemBase ID: 98825
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
FC(c1cc(cc(c1)C)Br)(F)F
Canonical SMILES:
Cc1cc(Br)cc(c1)C(F)(F)F
InChI:
InChI=1S/C8H6BrF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3
InChIKey:
ZDAIYLXHTGIUGY-UHFFFAOYSA-N

Cite this record

CBID:98825 http://www.chembase.cn/molecule-98825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-methyl-5-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-3-methyl-5-(trifluoromethyl)benzene
Synonyms
3-Bromo-5-(trifluoromethyl)toluene
3-Bromo-5-methylbenzotrifluoride 99%
5-Bromo-alpha,alpha,alpha-trifluoro-m-xylene
3-Bromo-5-methylbenzotrifluoride
3-溴-5-甲基三氟甲苯
CAS Number
86845-28-5
MDL Number
MFCD01631585
PubChem SID
162085185
PubChem CID
20467615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20467615 external link

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 16.345463 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
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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