CAS 27081-10-3|cyclohepta-2,4,6-trien-1-ylium; tetrafluoroboranuide|tropylium tetrafluoroborate|Tropylium tetrafluoroborate|Tropylium tetrafluoroborate|Cyclohepta-2,4,6-trienylium tetrafluoroborate ...

General Information

Structure

Molecular Formula

C₇H₇BF₄

Molecular Mass

177.9350928

Exact Mass

178.0576935

Charge

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

Canonic Smiles

C1=C[CH+]C=CC=C1.F[B-](F)(F)F

Isomeric Smiles

[B-](F)(F)(F)F.C1=CC=C[CH+]C=C1

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

Polarizability

12.014511

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

cyclohepta-2,4,6-trien-1-ylium; tetrafluoroboranuide

IUPAC Traditional name

tropylium tetrafluoroborate

Synonyms

Tropylium tetrafluoroborateTropylium tetrafluoroborateCyclohepta-2,4,6-trienylium tetrafluoroborate 95%Tropylium tetrafluoroborate四氟硼酸卓鎓

Names and Identifiers

Registration numbers

MDL Number

MFCD00013402

Beilstein Number

3574512

CAS Number

27081-10-3

Wikipedia Title

Tropylium_tetrafluoroborate

Chemspider ID

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

95%

97%

Physical Property

Melting Point

ca 240°C(dec)

240°C

ca 240°C dec.

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

PubChem Literature

From Data Sources

• Propargylsilanes react similarly: J. Org. Chem., 57, 6094 (1992).

• 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):

• For reduction to bitropyl (7,7'-bi-cycloheptatrienyl) by one-electron donating reagents such as low-valent Ti or V, see: Synthesis, 798 (1976).

• Interesting non-benzenoid aromatic system. For a review of 7-membered conjugated cyclic systems, see: Chem. Rev., 73, 293 (1973).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

cyclohepta-2,4,6-trien-1-ylium; tetrafluoroboranuide

IUPAC Traditional name

tropylium tetrafluoroborate

Synonyms

Tropylium tetrafluoroborateTropylium tetrafluoroborateCyclohepta-2,4,6-trienylium tetrafluoroborate 95%Tropylium tetrafluoroborate四氟硼酸卓鎓

Registration numbers

MDL Number

MFCD00013402

Beilstein Number

3574512

CAS Number

27081-10-3

Wikipedia Title

Tropylium_tetrafluoroborate

Chemspider ID

EC Number

PubChem SID

PubChem CID

Properties

Product Information

Purity

95%

97%

Physical Property

Melting Point

ca 240°C(dec)

240°C

ca 240°C dec.

References

PubChem Literature

From Data Sources

• Propargylsilanes react similarly: J. Org. Chem., 57, 6094 (1992).

• 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):

• For reduction to bitropyl (7,7'-bi-cycloheptatrienyl) by one-electron donating reagents such as low-valent Ti or V, see: Synthesis, 798 (1976).

• Interesting non-benzenoid aromatic system. For a review of 7-membered conjugated cyclic systems, see: Chem. Rev., 73, 293 (1973).

Bioactivity

PubChem BioAssay

Molecule

ID:10324