Home > Compound List > Compound details
12701-79-0 molecular structure
click picture or here to close

bis(cyclopenta-2,4-dien-1-ide); dichlorovanadiumbis(ylium)

ChemBase ID: 139137
Molecular Formular: C10H10Cl2V
Molecular Mass: 252.0339
Monoisotopic Mass: 250.95991518
SMILES and InChIs

SMILES:
C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[V+2]Cl
Canonical SMILES:
[CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[V+2]Cl
InChI:
InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKey:
CFTPQBADCNYKCN-UHFFFAOYSA-L

Cite this record

CBID:139137 http://www.chembase.cn/molecule-139137.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(cyclopenta-2,4-dien-1-ide); dichlorovanadiumbis(ylium)
IUPAC Traditional name
bis(cyclopentadienide); dichlorovanadiumbis(ylium)
Synonyms
Bis(cyclopentadienyl)vanadium(III) chloride
Di-π-Cyclopentadienylvanadium dichloride
Dichlorobis(cyclopentadienyl)vanadium
Dichlorovanadocene
Vanadocene dichloride
Bis(cyclopentadienyl)vanadium(IV) dichloride
双(环戊二烯基)氯化钒(III)
双(环戊二烯基)二氯化钒(IV)
CAS Number
12701-79-0
12083-48-6
EC Number
235-150-8
MDL Number
MFCD00014260
PubChem SID
24880321
24860247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 566772 external link Add to cart 334642 external link Add to cart
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.226988  H Acceptors
H Donor LogD (pH = 5.5) 1.499 
LogD (pH = 7.4) 1.499  Log P 2.248 
Molar Refractivity 21.715 cm3 Polarizability 8.791516 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
182-194 °C (dec.)(lit.) expand Show data source
RTECS
YW1580000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3285 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3285 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
(C5H5)2VCl expand Show data source
Empirical Formula (Hill Notation)
C10H10Cl2V expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 334642 external link
Packaging
1, 5 g in glass bottle
Application
Uses:
• Potential pharmacological compound for cancer treatment1
• Catalyst for solvent free, room temperature preparation of vicinal aminoalcohols as fungistatic agents2
• Catalyst fot oligomerization reactions via the Aufbau propagation reaction3
• Catalyst for aqueous polymerization reactions using oxygen as a cocatalyst4
• Catalyst for dl-selective pinacol-type coupling reactions5
• Affector of crystal growth of calcium carbonate6
• Inhibitor of human topoisomerase II enzyme with antitumor activity7

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