tris(methanidylidyneoxidanium) toluene chromium

• ChemBase ID: 137859
• Molecular Formular: C10H8CrO3
• Molecular Mass: 228.16482
• Monoisotopic Mass: 227.98785162
• SMILES: Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• Canonical SMILES: Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• InChI: InChI=1S/C7H8.3CO.Cr/c1-7-5-3-2-4-6-7;3*1-2;/h2-6H,1H3
• InChIKey: KEXFCQUTYPQKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(methanidylidyneoxidanium) toluene chromium
• IUPAC Traditional name: tris(carbon monoxide) toluene chromium
• Synonyms: (Toluene)tricarbonylchromium(0); (甲苯)三羰基铬(0)

Database IDs

• CAS Number: 12083-24-8
• EC Number: 235-148-7
• MDL Number: MFCD00010583
• PubChem SID: 24874572; 162232120
• PubChem CID: 11172208

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4866672
• LogD (pH = 7.4): 2.4866672
• Log P: 2.4866672
• Molar Refractivity: 31.0992 cm^3
• Polarizability: 12.165111 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)
• Flash Point: 168.8 °F; 76 °C

Safety Information

• RTECS: GB7370000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H332
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 2

Product Information

• Linear Formula: C6H5CH3Cr(CO)3