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86845-27-4 molecular structure
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4-bromo-1-methyl-2-(trifluoromethyl)benzene

ChemBase ID: 51078
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
C(c1c(ccc(c1)Br)C)(F)(F)F
Canonical SMILES:
Brc1ccc(c(c1)C(F)(F)F)C
InChI:
InChI=1S/C8H6BrF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-4H,1H3
InChIKey:
IZFVIEYHUOUPPH-UHFFFAOYSA-N

Cite this record

CBID:51078 http://www.chembase.cn/molecule-51078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-2-(trifluoromethyl)benzene
IUPAC Traditional name
4-bromo-1-methyl-2-(trifluoromethyl)benzene
Synonyms
5-Bromo-2-methylbenzotrifluoride
4-Bromo-2-(trifluoromethyl)toluene
4-Methyl-3-(trifluoromethyl)bromobenzene
5-Bromo-2-methylbenzotrifluoride
5-Bromo-2-methylbenzotrifluoride 98%
4-甲基-3-三氟甲基溴苯
CAS Number
86845-27-4
MDL Number
MFCD01631587
PubChem SID
162055841
PubChem CID
2775635

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 16.346046 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)
Flash Point
78°C expand Show data source
Refractive Index
1.4870 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
23-26-37 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-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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