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262617-19-6 molecular structure
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3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene

ChemBase ID: 99169
Molecular Formular: C12H8F10O
Molecular Mass: 358.175352
Monoisotopic Mass: 358.04154708
SMILES and InChIs

SMILES:
O(C1(C2C(C3CC2C=C3)C1(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
FC(C(C(OC1(F)C2C3C=CC(C2C1(F)F)C3)(F)F)(F)F)(F)F
InChI:
InChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2
InChIKey:
NGEYGRCDNBGSKG-UHFFFAOYSA-N

Cite this record

CBID:99169 http://www.chembase.cn/molecule-99169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene
IUPAC Traditional name
3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene
Synonyms
4-(Perfluoropropoxy)-3,3,4-trifluorotricyclo[4.2.1.0~2,5~]non-7-ene
CAS Number
262617-19-6
PubChem SID
162085460
PubChem CID
21134703

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 21134703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.595759  LogD (pH = 7.4) 4.595759 
Log P 4.595759  Molar Refractivity 55.9253 cm3
Polarizability 20.355137 Å3 Polar Surface Area 9.23 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
142-146°C/200mm expand Show data source
Flash Point
86°C 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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