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1027513-81-0 molecular structure
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1-bromo-2-(2,2,2-trifluoroethyl)benzene

ChemBase ID: 29780
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
c1(c(cccc1)CC(F)(F)F)Br
Canonical SMILES:
Brc1ccccc1CC(F)(F)F
InChI:
InChI=1S/C8H6BrF3/c9-7-4-2-1-3-6(7)5-8(10,11)12/h1-4H,5H2
InChIKey:
USTNSUARVYHWHF-UHFFFAOYSA-N

Cite this record

CBID:29780 http://www.chembase.cn/molecule-29780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(2,2,2-trifluoroethyl)benzene
IUPAC Traditional name
1-bromo-2-(2,2,2-trifluoroethyl)benzene
Synonyms
1-Bromo-2-(2,2,2-trifluoroethyl)benzene
CAS Number
1027513-81-0
MDL Number
MFCD09996898
PubChem SID
160993087
PubChem CID
45790473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032377 external link Add to cart Please log in.
Data Source Data ID
PubChem 45790473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.89015  LogD (pH = 7.4) 3.89015 
Log P 3.89015  Molar Refractivity 44.1063 cm3
Polarizability 16.354605 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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