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2944-68-5 molecular structure
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bis(5,6-dihydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl) 2,3-dihydroxybutanedioate

ChemBase ID: 130571
Molecular Formular: C12H12Fe2O18
Molecular Mass: 555.90288
Monoisotopic Mass: 555.87223854
SMILES and InChIs

SMILES:
C1(C(C(=O)O[Fe](OC1=O)OC(=O)C(C(C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O)O)O)O)O
Canonical SMILES:
OC(C(C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O)O)C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O
InChI:
InChI=1S/3C4H6O6.2Fe/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6
InChIKey:
SFOKDWPZOYRZFF-UHFFFAOYSA-H

Cite this record

CBID:130571 http://www.chembase.cn/molecule-130571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(5,6-dihydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl) 2,3-dihydroxybutanedioate
IUPAC Traditional name
bis(5,6-dihydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl) 2,3-dihydroxybutanedioate
Synonyms
Iron(III) tartrate
Iron(III) tartrate
CAS Number
2944-68-5
EC Number
220-953-8
MDL Number
MFCD00054463
PubChem SID
24894739
162224849
PubChem CID
71308321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F1013 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.750906  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.0372024 
LogD (pH = 7.4) -4.0373936  Log P -4.0372 
Molar Refractivity 73.0746 cm3 Polarizability 38.369896 Å3
Polar Surface Area 279.18 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Compostion
Fe, ~20% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F1013 external link
包装
100 g in poly bottle
Application
Additive used to assess the spinnability of cellulose / alkaline ferric tartrate solutions1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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