tris(methanidylidyneoxidanium) chromium ethyl benzoate

• ChemBase ID: 148452
• Molecular Formular: C12H10CrO5
• Molecular Mass: 286.2009
• Monoisotopic Mass: 285.99333092
• SMILES: CCOC(=O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• Canonical SMILES: CCOC(=O)c1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/C9H10O2.3CO.Cr/c1-2-11-9(10)8-6-4-3-5-7-8;3*1-2;/h3-7H,2H2,1H3
• InChIKey: SWSAJUVURPSGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(methanidylidyneoxidanium) chromium ethyl benzoate
• IUPAC Traditional name: tris(carbon monoxide) chromium ethyl benzoate
• Synonyms: (Ethyl benzoate)tricarbonylchromium(0); (Ethyl benzoate)chromium tricarbonyl; (Ethyl benzoate)tricarbonylchromium; (苯甲酸乙酯)三羰基铬(0); (苯甲酸乙酯)三羰基铬

Database IDs

• CAS Number: 32874-26-3
• MDL Number: MFCD02683559
• PubChem SID: 24874574; 162242627
• PubChem CID: 13222494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3335307
• LogD (pH = 7.4): 2.3335307
• Log P: 2.3335307
• Molar Refractivity: 42.8319 cm^3
• Polarizability: 16.585873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 54-59 °C(lit.); 54-59°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3466
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-22; 23/25-36/37/38
• Safety Statements: 36; 4-9-20-26-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H331-H315-H319-H335; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H5CO2C2H5Cr(CO)3

DETAILS

Sigma Aldrich - 526738

Packaging
2 g in glass bottle