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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxycyclohexa-2,4-dien-1-ylium hexafluoro-λ^5-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

Database IDs

• CAS Number: 51508-59-9
• MDL Number: MFCD00064597
• PubChem SID: 24856291; 162234941
• PubChem CID: 16211758

CALCULATED PROPERTIES

• Acid pKa: 7.5857043
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1618526
• LogD (pH = 7.4): -2.3759644
• Log P: -2.1583061
• Molar Refractivity: 35.2756 cm^3
• Polarizability: 12.9936495 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9FeO4 · PF6

DETAILS

Sigma Aldrich - 268739

Packaging
1 g in glass bottle
250 mg in glass bottle