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12152-94-2 molecular structure
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λ2-iron(2+) ion 3-(dihydroxyboranyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 149172
Molecular Formular: C10H11BFeO2
Molecular Mass: 229.84914
Monoisotopic Mass: 230.02014749
SMILES and InChIs

SMILES:
B(C1=C[CH-]C=C1)(O)O.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.OB(C1=C[CH-]C=C1)O.[Fe+2]
InChI:
InChI=1S/C5H6BO2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4,7-8H;1-5H;/q2*-1;+2
InChIKey:
XCHXIPVWFCEEMB-UHFFFAOYSA-N

Cite this record

CBID:149172 http://www.chembase.cn/molecule-149172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(dihydroxyboranyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-(dihydroxyboranyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
(Boronocyclopentadienyl)cyclopentadienyl iron
NSC 119337
Ferroceneboronic acid
二茂铁硼酸
CAS Number
12152-94-2
EC Number
235-272-1
MDL Number
MFCD00059074
PubChem SID
162243340
24869079
PubChem CID
49822722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49822722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.71796  H Acceptors
H Donor LogD (pH = 5.5) 0.3037 
LogD (pH = 7.4) 0.30369997  Log P 1.8412 
Molar Refractivity 26.2605 cm3 Polarizability 11.876169 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-150 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C10H11BFeO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 455547 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Redox-acitce electrochemical probe to monitor interactions involving sugars1Reactant involved in:
• Synthesis of ferrocene-appended subporphyrins for electrochemical property studies2
• Synthesis of catalysts for polymerization of olefins3
• Suzuki-coupling reaction with organic triflates4,5
• Catalytic ortho-lithiation6
Sigma Aldrich - 56257 external link
Application
Derivatization reagent for the determination of brassinosteroids7
Redox-acitce electrochemical probe to monitor interactions involving sugars1Reactant involved in:
• Synthesis of ferrocene-appended subporphyrins for electrochemical property studies2
• Synthesis of catalysts for polymerization of olefins3
• Suzuki-coupling reaction with organic triflates4,5
• Catalytic ortho-lithiation6
Other Notes
Contains varying amounts of anhydride

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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