1,3-dioxa-2-ferracyclohept-5-ene-4,7-dione

• ChemBase ID: 105011
• Molecular Formular: C4H2FeO4
• Molecular Mass: 169.90128
• Monoisotopic Mass: 169.93024604
• SMILES: O=C1O[Fe]OC(=O)C=C1
• Canonical SMILES: O=C1O[Fe]OC(=O)C=C1
• InChI: InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-
• InChIKey: PMVSDNDAUGGCCE-ODZAUARKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-ferracyclohept-5-ene-4,7-dione
• IUPAC Traditional name: ferrous fumarate
• Synonyms: Iron(II) fumarate; Iron(II) fumarate; Ferrous fumarate; Cpiron; Iron fumarate; FERROUS FUMARATE

Database IDs

• CAS Number: 141-01-5
• EC Number: 205-447-7
• MDL Number: MFCD00058315
• PubChem SID: 24894953; 24894887; 162092235
• PubChem CID: 22525179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.665
• LogD (pH = 7.4): 0.665
• Log P: 0.665
• Molar Refractivity: 22.7518 cm^3
• Polarizability: 12.109545 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LT1950000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Suitability: meets USP testing specifications

DETAILS

Sigma Aldrich - F5381

包装
500 g in glass bottle