[2-(diphenylphosphanyl)ethyl]diphenylphosphane tetrakis(methanidylidyneoxidanium) molybdenum

• ChemBase ID: 137030
• Molecular Formular: C30H24MoO4P2
• Molecular Mass: 606.416682
• Monoisotopic Mass: 608.02039051
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(cc1)P(CCP(c1ccccc1)c1ccccc1)c1ccccc1.[Mo]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Mo]
• InChI: InChI=1S/C26H24P2.4CO.Mo/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;4*1-2;/h1-20H,21-22H2
• InChIKey: ZLDPBMXQLSUKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diphenylphosphanyl)ethyl]diphenylphosphane tetrakis(methanidylidyneoxidanium) molybdenum
• IUPAC Traditional name: tetrakis(carbon monoxide) diphos molybdenum
• Synonyms: [1,2-Bis(diphenylphosphino)ethane]tetracarbonylmolybdenum(0); [1,2-双(二苯基膦)乙烷]四羰基钼(0)

Database IDs

• CAS Number: 15444-66-3
• MDL Number: MFCD00134158
• PubChem SID: 162231296
• PubChem CID: 6097110

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8128
• LogD (pH = 7.4): 6.8128
• Log P: 6.8128
• Molar Refractivity: 121.8328 cm^3
• Polarizability: 48.36459 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-187 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: [(C6H5)2PCH2CH2P(C6H5)2]Mo(CO)4