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27081-10-3 molecular structure
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cyclohepta-2,4,6-trien-1-ylium; tetrafluoroboranuide

ChemBase ID: 10324
Molecular Formular: C7H7BF4
Molecular Mass: 177.9350928
Monoisotopic Mass: 178.0576935
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.C1=CC=C[CH+]C=C1
Canonical SMILES:
C1=C[CH+]C=CC=C1.F[B-](F)(F)F
InChI:
InChI=1S/C7H7.BF4/c1-2-4-6-7-5-3-1;2-1(3,4)5/h1-7H;/q+1;-1
InChIKey:
SQVQHTIKOZVGLR-UHFFFAOYSA-N

Cite this record

CBID:10324 http://www.chembase.cn/molecule-10324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohepta-2,4,6-trien-1-ylium; tetrafluoroboranuide
IUPAC Traditional name
tropylium tetrafluoroborate
Synonyms
Tropylium tetrafluoroborate
Cyclohepta-2,4,6-trienylium tetrafluoroborate 95%
Tropylium tetrafluoroborate
Tropylium tetrafluoroborate
四氟硼酸卓鎓
CAS Number
27081-10-3
EC Number
248-214-5
MDL Number
MFCD00013402
Beilstein Number
3574512
PubChem SID
160973631
PubChem CID
152926
Chemspider ID
134784
Wikipedia Title
Tropylium_tetrafluoroborate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1260408  LogD (pH = 7.4) -1.1260408 
Log P -1.1260408  Molar Refractivity 30.401 cm3
Polarizability 12.014511 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)
Melting Point
240°C expand Show data source
ca 240°C(dec) expand Show data source
ca 240°C dec. expand Show data source
Storage Warning
IRRITANT, MOISTURE SENSITIVE, KEEP COLD expand Show data source
Irritant/Keep Cold/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction with a variety of nucleophiles leads to 7-substituted heptatrienes, e.g. active methylene compounds: Bull. Chem. Soc. Jpn., 50, 3425 (1977); J. Org. Chem., 42, 401 (1977), and organometallic reagents: Bull. Soc. Chim. Fr.2, 127, 245 (1990).
  • • Undergoes [3+2]-cycloaddition with allenylsilanes, in the presence of a non-nucleophilic acid scavenger, in a general route to azulenes: J. Am. Chem. Soc., 111, 389 (1989):
  • • Interesting non-benzenoid aromatic system. For a review of 7-membered conjugated cyclic systems, see: Chem. Rev., 73, 293 (1973).
  • • Propargylsilanes react similarly: J. Org. Chem., 57, 6094 (1992).
  • • For reduction to bitropyl (7,7'-bi-cycloheptatrienyl) by one-electron donating reagents such as low-valent Ti or V, see: Synthesis, 798 (1976).
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PATENTS

PATENTS

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INTERNET

INTERNET

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