λ1-iron(1+) ion 1-methoxy-4-methylcyclohexa-1,3-diene tris(methanidylidyneoxidanium) tetrafluoroboranuide

• ChemBase ID: 138406
• Molecular Formular: C11H12BF4FeO4
• Molecular Mass: 350.8601928
• Monoisotopic Mass: 351.01141464
• SMILES: [B-](F)(F)(F)F.CC1=CC=C(CC1)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+]
• Canonical SMILES: F[B-](F)(F)F.COC1=CC=C(CC1)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+]
• InChI: InChI=1S/C8H12O.3CO.BF4.Fe/c1-7-3-5-8(9-2)6-4-7;3*1-2;2-1(3,4)5;/h3,5H,4,6H2,1-2H3;;;;;/q;;;;-1;+1
• InChIKey: XLXKCNHTPOCAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-iron(1+) ion 1-methoxy-4-methylcyclohexa-1,3-diene tris(methanidylidyneoxidanium) tetrafluoroboranuide
• IUPAC Traditional name: λ^1-iron(1+) ion 1-methoxy-4-methylcyclohexa-1,3-diene tris(carbon monoxide) tetrafluoroborate
• Synonyms: Tricarbonyl(4-methoxy-1-methylcyclohexadienylium)iron tetrafluoroborate; 四氟硼酸三羰基(4-甲氧基-1-甲基环己二烯鎓)铁

Database IDs

• CAS Number: 12307-40-3
• MDL Number: MFCD00013282
• PubChem SID: 162232662
• PubChem CID: 71310143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.473003
• LogD (pH = 7.4): 1.473003
• Log P: 1.473003
• Molar Refractivity: 40.9187 cm^3
• Polarizability: 14.957348 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C11H6F6FeO4P