ethylbenzene tris(methanidylidyneoxidanium) chromium

• ChemBase ID: 137919
• Molecular Formular: C11H10CrO3
• Molecular Mass: 242.1914
• Monoisotopic Mass: 242.00350168
• SMILES: CCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• Canonical SMILES: CCc1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/C8H10.3CO.Cr/c1-2-8-6-4-3-5-7-8;3*1-2;/h3-7H,2H2,1H3
• InChIKey: LZQCDMDVQANJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylbenzene tris(methanidylidyneoxidanium) chromium
• IUPAC Traditional name: tris(carbon monoxide) ethylbenzene chromium
• Synonyms: (Ethylbenzene)tricarbonylchromium(0); 乙基苯三羰基铬(0)

Database IDs

• CAS Number: 12203-31-5
• MDL Number: MFCD02683558
• PubChem SID: 24874573; 162232179
• PubChem CID: 11032050

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9312358
• LogD (pH = 7.4): 2.9312358
• Log P: 2.9312358
• Molar Refractivity: 35.7002 cm^3
• Polarizability: 14.010122 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)
• Flash Point: 110 °C; 230 °F

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

• Linear Formula: C6H5C2H5Cr(CO)3