tungsten(2+) ion bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 146574
• Molecular Formular: C10H10W
• Molecular Mass: 314.0264
• Monoisotopic Mass: 314.02918132
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.[W+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[W+2]
• InChI: InChI=1S/2C5H5.W/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
• InChIKey: QBUBQEXMLCSPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tungsten(2+) ion bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: tungsten(2+) ion bis(cyclopentadienide)
• Synonyms: Bis(cyclopentadienyl)tungsten(IV) dihydride; 双(环戊二烯)二氢化钨(IV)

Database IDs

• CAS Number: 1271-33-6
• MDL Number: MFCD04126433
• PubChem SID: 162240768; 24873535
• PubChem CID: 71311222

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

• Melting Point: 115 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3131
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 14/15-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3131 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12W

DETAILS

Sigma Aldrich - 510807

Packaging
1 g in ampule