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431-22-1 molecular structure
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(1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene

ChemBase ID: 8699
Molecular Formular: C3HBr2F3
Molecular Mass: 253.8432496
Monoisotopic Mass: 251.83970869
SMILES and InChIs

SMILES:
C(/C(=C\Br)/Br)(F)(F)F
Canonical SMILES:
Br/C=C(\C(F)(F)F)/Br
InChI:
InChI=1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H/b2-1+
InChIKey:
DCJYYAUJHDDEAA-OWOJBTEDSA-N

Cite this record

CBID:8699 http://www.chembase.cn/molecule-8699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene
IUPAC Traditional name
(1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene
Synonyms
1,2-Dibromo-3,3,3-trifluoropropene
CAS Number
431-22-1
MDL Number
MFCD06800547
PubChem SID
160972006
PubChem CID
11658898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
004543 external link Add to cart Please log in.
Data Source Data ID
PubChem 11658898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7412474  LogD (pH = 7.4) 2.7412474 
Log P 2.7412474  Molar Refractivity 31.7356 cm3
Polarizability 12.180946 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-100°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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