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661-95-0 molecular structure
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1,2-dibromo-1,1,2,3,3,3-hexafluoropropane

ChemBase ID: 137142
Molecular Formular: C3Br2F6
Molecular Mass: 309.8305192
Monoisotopic Mass: 307.82709332
SMILES and InChIs

SMILES:
C(C(F)(F)F)(C(F)(F)Br)(F)Br
Canonical SMILES:
FC(C(Br)(F)F)(C(F)(F)F)Br
InChI:
InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11
InChIKey:
KTULQNFKNLFOHL-UHFFFAOYSA-N

Cite this record

CBID:137142 http://www.chembase.cn/molecule-137142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-1,1,2,3,3,3-hexafluoropropane
IUPAC Traditional name
1,2-dibromo-1,1,2,3,3,3-hexafluoropropane
Synonyms
1,2-Dibromohexafluoropropane
1,2-二溴六氟丙烷
CAS Number
661-95-0
EC Number
211-550-8
MDL Number
MFCD00013568
PubChem SID
162231407
PubChem CID
69579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3804557  LogD (pH = 7.4) 3.3804557 
Log P 3.3804557  Molar Refractivity 32.9156 cm3
Polarizability 12.87484 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
71-72°C expand Show data source
Density
2.169 expand Show data source
RTECS
TX8800000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-24/25 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C3Br2F6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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