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30428-56-9 molecular structure
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1-bromo-2-chloro-1,1,2-trifluorooct-3-ene

ChemBase ID: 94173
Molecular Formular: C8H11BrClF3
Molecular Mass: 279.5251496
Monoisotopic Mass: 277.96847469
SMILES and InChIs

SMILES:
BrC(F)(F)C(/C=C/CCCC)(F)Cl
Canonical SMILES:
CCCC/C=C/C(C(Br)(F)F)(Cl)F
InChI:
InChI=1S/C8H11BrClF3/c1-2-3-4-5-6-7(10,11)8(9,12)13/h5-6H,2-4H2,1H3
InChIKey:
HBFAGZRUEZHODB-UHFFFAOYSA-N

Cite this record

CBID:94173 http://www.chembase.cn/molecule-94173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-chloro-1,1,2-trifluorooct-3-ene
IUPAC Traditional name
1-bromo-2-chloro-1,1,2-trifluorooct-3-ene
Synonyms
1-Bromo-2-chloro-1,1,2-trifluorooct-3-ene 97%
CAS Number
30428-56-9
MDL Number
MFCD00153679
PubChem SID
162080828
PubChem CID
5702813

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 5702813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.069341  LogD (pH = 7.4) 5.069341 
Log P 5.069341  Molar Refractivity 53.2881 cm3
Polarizability 19.538618 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
56-58°C/1mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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