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661-93-8 molecular structure
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1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane

ChemBase ID: 8695
Molecular Formular: C3Br2ClF5
Molecular Mass: 326.285116
Monoisotopic Mass: 323.79754278
SMILES and InChIs

SMILES:
C(C(C(Br)(F)F)(Cl)Br)(F)(F)F
Canonical SMILES:
ClC(C(Br)(F)F)(C(F)(F)F)Br
InChI:
InChI=1S/C3Br2ClF5/c4-1(6,2(5,7)8)3(9,10)11
InChIKey:
SPPSQICIGVCHMM-UHFFFAOYSA-N

Cite this record

CBID:8695 http://www.chembase.cn/molecule-8695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane
IUPAC Traditional name
1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane
Synonyms
2-Chloro-1,2-dibromopentafluoropropane 97%
1,2-Dibromo-2-chloropentafluoropropane
CAS Number
661-93-8
MDL Number
MFCD01862036
PubChem SID
160972002
PubChem CID
2773504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.772005  LogD (pH = 7.4) 3.772005 
Log P 3.772005  Molar Refractivity 37.8341 cm3
Polarizability 14.677547 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
116-117°C expand Show data source
Flash Point
none°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
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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