benzene tris(methanidylidyneoxidanium) chromium

• ChemBase ID: 125070
• Molecular Formular: C9H6CrO3
• Molecular Mass: 214.13824
• Monoisotopic Mass: 213.97220155
• SMILES: [Cr].[O+]#[C-].[O+]#[C-].[O+]#[C-].c1ccccc1
• Canonical SMILES: c1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/C6H6.3CO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H
• InChIKey: WVSBQYMJNMJHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene tris(methanidylidyneoxidanium) chromium
• IUPAC Traditional name: benzene tris(carbon monoxide) chromium
• Synonyms: Benchrotrene; Benzene-tricarbonylchromium(0); Benzene-chromium(0) tricarbonyl; benzene tricarbonyl chromium; (benzene)chromium tricarbonym; Benchrotrenm; pi-benzenetricarbonylchromium; (Benzene)chromium tricarbonyl; 苯三羰基铬(0); 苯三羰基铬

Database IDs

• CAS Number: 12082-08-5
• EC Number: 235-146-6
• MDL Number: MFCD00009955
• Beilstein Number: 3571699
• PubChem SID: 24847392; 162219420
• PubChem CID: 10954891
• Chemspider ID: 9130108
• Wikipedia Title: (Benzene)chromium_tricarbonyl

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9732459
• LogD (pH = 7.4): 1.9732459
• Log P: 1.9732459
• Molar Refractivity: 26.058 cm^3
• Polarizability: 10.40423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: THF, ether, benzene
• Apperance: solid yellow crystals
• Melting Point: 163 - 166 °C; 163-166 °C(lit.)

Safety Information

• RTECS: GB4700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful through inhalation, contact with skin, or swallowed
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (C6H6)Cr(CO)3

DETAILS

Sigma Aldrich - 119318

Packaging
1 g in glass bottle
Application
Catalyst for:
• Oxidation of alkenes1
• Hydrogenation of alkynes2