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883498-84-8 molecular structure
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2-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane

ChemBase ID: 11837
Molecular Formular: C4H2BrClF6
Molecular Mass: 279.4060992
Monoisotopic Mass: 277.89325906
SMILES and InChIs

SMILES:
C(C(C(F)(F)F)(Br)C(F)(F)F)Cl
Canonical SMILES:
ClCC(C(F)(F)F)(C(F)(F)F)Br
InChI:
InChI=1S/C4H2BrClF6/c5-2(1-6,3(7,8)9)4(10,11)12/h1H2
InChIKey:
FMJPNRYIQHVCBK-UHFFFAOYSA-N

Cite this record

CBID:11837 http://www.chembase.cn/molecule-11837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
IUPAC Traditional name
2-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
Synonyms
2-Bromo-3-chloro-2-(trifluoromethyl)-1,1,1-trifluoropropane
CAS Number
883498-84-8
MDL Number
MFCD04038265
PubChem SID
160975144
PubChem CID
2782235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5797281  LogD (pH = 7.4) 3.5797281 
Log P 3.5797281  Molar Refractivity 34.0991 cm3
Polarizability 13.140286 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
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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