Home > Compound List > Compound details
80337-25-3 molecular structure
click picture or here to close

3,3,4,4,5,5,5-heptafluoropent-1-yne

ChemBase ID: 97026
Molecular Formular: C5HF7
Molecular Mass: 194.0502624
Monoisotopic Mass: 193.99664757
SMILES and InChIs

SMILES:
FC(F)(F)C(F)(F)C(C#C)(F)F
Canonical SMILES:
C#CC(C(C(F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C5HF7/c1-2-3(6,7)4(8,9)5(10,11)12/h1H
InChIKey:
GQXURUTWTUSYPE-UHFFFAOYSA-N

Cite this record

CBID:97026 http://www.chembase.cn/molecule-97026.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,5,5-heptafluoropent-1-yne
IUPAC Traditional name
3,3,4,4,5,5,5-heptafluoropent-1-yne
Synonyms
3,3,4,4,5,5,5-Heptafluoropent-1-yne
1H-Heptafluoropent-1-yne 97%
CAS Number
80337-25-3
MDL Number
MFCD00082621
PubChem SID
162083654
PubChem CID
2782373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC3764 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7559896  LogD (pH = 7.4) 2.7559896 
Log P 2.7559896  Molar Refractivity 24.3353 cm3
Polarizability 8.741161 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
18-20°C/710mm expand Show data source
Storage Warning
Flammable expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC3764 external link
Cylinder - 1/4" NPT connection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle