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203303-02-0 molecular structure
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4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane

ChemBase ID: 99815
Molecular Formular: C5H5BrF6
Molecular Mass: 258.9876192
Monoisotopic Mass: 257.94788148
SMILES and InChIs

SMILES:
BrCCC(C(F)(F)F)C(F)(F)F
Canonical SMILES:
BrCCC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2
InChIKey:
YYQXPSJUSBJZJI-UHFFFAOYSA-N

Cite this record

CBID:99815 http://www.chembase.cn/molecule-99815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
IUPAC Traditional name
4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
Synonyms
4,4,4-Trifluoro-3-(trifluoromethyl)butyl bromide
1,1-Bis(trifluoromethyl)-3-bromopropane
4-Bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane 97%
CAS Number
203303-02-0
MDL Number
MFCD00236629
PubChem SID
162086062
PubChem CID
2777998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC7854H external link Add to cart Please log in.
Data Source Data ID
PubChem 2777998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1077492  LogD (pH = 7.4) 3.1077492 
Log P 3.1077492  Molar Refractivity 34.5084 cm3
Polarizability 12.800763 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
108°C expand Show data source
Density
1.600 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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