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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 2944-68-5
• EC Number: 220-953-8
• MDL Number: MFCD00054463
• PubChem SID: 162224849; 24894739
• PubChem CID: 71308321

CALCULATED PROPERTIES

• Acid pKa: 10.750906
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -4.0372024
• LogD (pH = 7.4): -4.0373936
• Log P: -4.0372
• Molar Refractivity: 73.0746 cm^3
• Polarizability: 38.369896 Å^3
• Polar Surface Area: 279.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Fe, ~20%

DETAILS

Sigma Aldrich - F1013

包装
100 g in poly bottle
Application
Additive used to assess the spinnability of cellulose / alkaline ferric tartrate solutions1