(1Z,5Z)-cycloocta-1,5-diene; 4,6-dimethyl-1λ4,3-dioxa-2-iridacyclohexa-1(6),4-dien-1-ylium-2-uide

• ChemBase ID: 295081
• Molecular Formular: C13H19IrO2
• Molecular Mass: 399.50576
• Monoisotopic Mass: 400.10143085
• SMILES: CC1=CC(=[O+][Ir-]O1)C.C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.CC1=CC(=[O+][Ir-]O1)C
• InChI: InChI=1S/C8H12.C5H8O2.Ir/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/q;;+1/p-1/b2-1-,8-7-;4-3-
• InChIKey: JHNBKYKCHXHKET-DWVXZKBMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,5Z)-cycloocta-1,5-diene; 4,6-dimethyl-1λ^4,3-dioxa-2-iridacyclohexa-1(6),4-dien-1-ylium-2-uide
• IUPAC Traditional name: 1,5-cyclooctadiene, (Z,Z)-; 4,6-dimethyl-1λ^4,3-dioxa-2-iridacyclohexa-1(6),4-dien-1-ylium-2-uide
• Synonyms: Acetylacetonato(1,5-cyclooctadiene)iridium(I); Ir(acac)(cod); (1,5-Cyclooctadiene)iridium(I) 2,4-pentanedionate

Database IDs

• CAS Number: 12154-84-6
• MDL Number: MFCD08273779
• PubChem SID: 180680612
• PubChem CID: 73994986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2963
• LogD (pH = 7.4): -0.2963
• Log P: -0.2963
• Molar Refractivity: 39.0969 cm^3
• Polarizability: 17.515589 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 150-155°C dec.

Safety Information

• RTECS: NO3615000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: Ir 48.18%