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234443-23-3 molecular structure
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2-bromo-2,3,3,3-tetrafluoropropanenitrile

ChemBase ID: 94291
Molecular Formular: C3BrF4N
Molecular Mass: 205.9364128
Monoisotopic Mass: 204.91502389
SMILES and InChIs

SMILES:
FC(F)(F)C(F)(Br)C#N
Canonical SMILES:
N#CC(C(F)(F)F)(Br)F
InChI:
InChI=1S/C3BrF4N/c4-2(5,1-9)3(6,7)8
InChIKey:
UYKONJMGEVDWRP-UHFFFAOYSA-N

Cite this record

CBID:94291 http://www.chembase.cn/molecule-94291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-2,3,3,3-tetrafluoropropanenitrile
IUPAC Traditional name
2-bromo-2,3,3,3-tetrafluoropropanenitrile
Synonyms
2-Bromo-2,3,3,3-tetrafluoropropanenitrile
2-Bromo-2,3,3,3-tetrafluoropropionitrile
2-Bromoperfluoropropanenitrile 97%
CAS Number
234443-23-3
MDL Number
MFCD00153720
PubChem SID
162080945
PubChem CID
2736388

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9255923  LogD (pH = 7.4) 1.9255923 
Log P 1.9255923  Molar Refractivity 25.0363 cm3
Polarizability 9.3632765 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
32-34°C expand Show data source
Density
1.666 expand Show data source
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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