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558-89-4 molecular structure
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1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane

ChemBase ID: 8900
Molecular Formular: C4ClF9
Molecular Mass: 254.4814288
Monoisotopic Mass: 253.95448166
SMILES and InChIs

SMILES:
C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
FC(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C4ClF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14
InChIKey:
GIUDNRMHWCAPGM-UHFFFAOYSA-N

Cite this record

CBID:8900 http://www.chembase.cn/molecule-8900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane
IUPAC Traditional name
1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane
Synonyms
1-Chlorononafluorobutane 96%
1-Chlorononafluorobutane
CAS Number
558-89-4
MDL Number
MFCD00798130
PubChem SID
160972207
PubChem CID
2736628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6896894  LogD (pH = 7.4) 3.6896894 
Log P 3.6896894  Molar Refractivity 27.04 cm3
Polarizability 10.352458 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
29°C expand Show data source
Storage Warning
GAS expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC7881 external link
Cylinder - 1/4" NPT connection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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