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33114-15-7 molecular structure
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cyclopenta-2,4-dien-1-ide; tetrachloroniobiumylium

ChemBase ID: 138243
Molecular Formular: C5H5Cl4Nb
Molecular Mass: 299.81158
Monoisotopic Mass: 297.82091388
SMILES and InChIs

SMILES:
C1=C[CH-]C=C1.Cl[Nb+](Cl)(Cl)Cl
Canonical SMILES:
[CH-]1C=CC=C1.Cl[Nb+](Cl)(Cl)Cl
InChI:
InChI=1S/C5H5.4ClH.Nb/c1-2-4-5-3-1;;;;;/h1-5H;4*1H;/q-1;;;;;+5/p-4
InChIKey:
SWDAPTYDZYVMGV-UHFFFAOYSA-J

Cite this record

CBID:138243 http://www.chembase.cn/molecule-138243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopenta-2,4-dien-1-ide; tetrachloroniobiumylium
IUPAC Traditional name
cyclopentadienide; tetrachloroniobiumylium
Synonyms
Cyclopentadienylniobium(V) tetrachloride
四氯化环戊二烯基铌
CAS Number
33114-15-7
MDL Number
MFCD00070445
PubChem SID
24873237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 498912 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
498912 external link Add to cart Please log in.
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
260 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C5H5Cl4Nb expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 498912 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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