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944268-56-8 molecular structure
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1-bromo-3-methyl-2-(trifluoromethyl)benzene

ChemBase ID: 29823
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
C(c1c(cccc1C)Br)(F)(F)F
Canonical SMILES:
Cc1cccc(c1C(F)(F)F)Br
InChI:
InChI=1S/C8H6BrF3/c1-5-3-2-4-6(9)7(5)8(10,11)12/h2-4H,1H3
InChIKey:
BGTQSQRDRWEFPU-UHFFFAOYSA-N

Cite this record

CBID:29823 http://www.chembase.cn/molecule-29823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-methyl-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-3-methyl-2-(trifluoromethyl)benzene
Synonyms
2-Bromo-6-methylbenzotrifluoride
CAS Number
944268-56-8
MDL Number
MFCD01631583
PubChem SID
160993130
PubChem CID
45594309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032422 external link Add to cart Please log in.
Data Source Data ID
PubChem 45594309 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 16.347496 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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