iridium(1+) ion bis(cycloocta-1,5-diene) tetrafluoroboranuide

• ChemBase ID: 94688
• Molecular Formular: C16H24BF4Ir
• Molecular Mass: 495.3833728
• Monoisotopic Mass: 496.15364505
• SMILES: [B-](F)(F)(F)F.[Ir+].C1=CCCC=CCC1.C1=CCCC=CCC1
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.F[B-](F)(F)F.[Ir+]
• InChI: InChI=1S/2C8H12.BF4.Ir/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;/q;;-1;+1
• InChIKey: NKIQXDAGMKBVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion bis(cycloocta-1,5-diene) tetrafluoroboranuide; iridium(1+) ion bis((1Z,5Z)-cycloocta-1,5-diene) tetrafluoroboranuide
• IUPAC Traditional name: iridium(1+) ion bis(1,5-cyclooctadiene) tetrafluoroborate; iridium(1+) ion bis(1,5-cyclooctadiene, (Z,Z)-) tetrafluoroborate
• Synonyms: Bis(1,5-cyclooctadiene)iridium(I) tetrafluoroborate 99%; Bis(1,5-cyclooctadiene)iridium(I) tetrafluoroborate; 双(1,5-环辛二烯)四氟硼酸铱(I)

Database IDs

• CAS Number: 35138-23-9
• MDL Number: MFCD00079664
• PubChem SID: 162081342
• PubChem CID: 5702646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in chloroform, methylene chloride
• Apperance: Powder
• Melting Point: 32-48 °C
• Flash Point: >149 °C; >300.2 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C16H24BF4Ir

DETAILS

Sigma Aldrich - 701637

Packaging
1 g in glass bottle
250 mg in glass bottle