molybdenum(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

• ChemBase ID: 139011
• Molecular Formular: C8H5MoO3
• Molecular Mass: 245.0835
• Monoisotopic Mass: 246.92927702
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.[Mo+]
• Canonical SMILES: [CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+]
• InChI: InChI=1S/C5H5.3CO.Mo/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;/q-1;;;;+1
• InChIKey: ONXPJOCAPUZVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: molybdenum(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: molybdenum(1+) ion tris(carbon monoxide) cyclopentadienide
• Synonyms: Tricarbonyl(cyclopentadienyl)hydridomolybdenum(I); Cyclopentadienylmolybdenum(I) tricarbonyl hydride; 三羰基(环戊二烯基)氢化钼(I); 三羰基环戊二烯钼(I)氢化物

Database IDs

• CAS Number: 12176-06-6
• PubChem SID: 24873430; 162233262
• PubChem CID: 12724920

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F

Safety Information

• UN Number: 3395
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 14-29
• Safety Statements: 43
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3395 4.3/PG 2

Product Information

• Empirical Formula (Hill Notation): C8H6MoO3