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51508-59-9 molecular structure
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4-methoxycyclohexa-2,4-dien-1-ylium hexafluoro-λ5-phosphanuide tris(methanidylidyneoxidanium) iron

ChemBase ID: 140700
Molecular Formular: C10H9F6FeO4P
Molecular Mass: 393.9852402
Monoisotopic Mass: 393.94920222
SMILES and InChIs

SMILES:
COC1=CC[CH+]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].F[P-](F)(F)(F)(F)F.[Fe]
Canonical SMILES:
F[P-](F)(F)(F)(F)F.COC1=CC[CH+]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI:
InChI=1S/C7H9O.3CO.F6P.Fe/c1-8-7-5-3-2-4-6-7;3*1-2;1-7(2,3,4,5)6;/h2-3,5-6H,4H2,1H3;;;;;/q+1;;;;-1;
InChIKey:
MAZDACIWWRFNFD-UHFFFAOYSA-N

Cite this record

CBID:140700 http://www.chembase.cn/molecule-140700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxycyclohexa-2,4-dien-1-ylium hexafluoro-λ5-phosphanuide tris(methanidylidyneoxidanium) iron
IUPAC Traditional name
4-methoxycyclohexa-2,4-dien-1-ylium tris(carbon monoxide) hexafluorophosphate iron
Synonyms
Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate
六氟磷酸三羰基(2-甲氧基环己二烯鎓)铁
CAS Number
51508-59-9
MDL Number
MFCD00064597
PubChem SID
24856291
162234941
PubChem CID
16211758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
268739 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5857043  H Acceptors
H Donor LogD (pH = 5.5) -2.1618526 
LogD (pH = 7.4) -2.3759644  Log P -2.1583061 
Molar Refractivity 35.2756 cm3 Polarizability 12.9936495 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
26-36 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9FeO4 · PF6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 268739 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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