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8885276-06-2 molecular structure
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2-chloro-1,1,1,3-tetrafluorobut-2-ene

ChemBase ID: 98547
Molecular Formular: C4H3ClF4
Molecular Mass: 162.5132328
Monoisotopic Mass: 161.98594066
SMILES and InChIs

SMILES:
FC(/C(=C(/F)\C)/Cl)(F)F
Canonical SMILES:
C/C(=C(\C(F)(F)F)/Cl)/F
InChI:
InChI=1S/C4H3ClF4/c1-2(6)3(5)4(7,8)9/h1H3
InChIKey:
RDZGKBDJFRDSAK-UHFFFAOYSA-N

Cite this record

CBID:98547 http://www.chembase.cn/molecule-98547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,1,1,3-tetrafluorobut-2-ene
IUPAC Traditional name
2-chloro-1,1,1,3-tetrafluorobut-2-ene
Synonyms
2-Chloro-1,1,1,3-tetrafluorobut-2-ene 97%
CAS Number
8885276-06-2
PubChem SID
162084955
PubChem CID
45075675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45075675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0228283  LogD (pH = 7.4) 2.0228283 
Log P 2.0228283  Molar Refractivity 27.3303 cm3
Polarizability 9.430778 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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