N-methylaniline tris(methanidylidyneoxidanium) chromium

• ChemBase ID: 146765
• Molecular Formular: C10H9CrNO3
• Molecular Mass: 243.17946
• Monoisotopic Mass: 242.99875065
• SMILES: CNc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• Canonical SMILES: CNc1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/C7H9N.3CO.Cr/c1-8-7-5-3-2-4-6-7;3*1-2;/h2-6,8H,1H3
• InChIKey: VOXVGHQDPBKJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylaniline tris(methanidylidyneoxidanium) chromium
• IUPAC Traditional name: tris(carbon monoxide) methylaniline chromium
• Synonyms: Tricarbonyl(N-methylaniline)chromium(0); 三羰基(N-甲苯胺)铬

Database IDs

• CAS Number: 12241-41-7
• EC Number: 235-477-6
• MDL Number: MFCD00009956
• PubChem SID: 162240957
• PubChem CID: 49822544

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3845329
• LogD (pH = 7.4): 1.4451928
• Log P: 1.446024
• Molar Refractivity: 36.2518 cm^3
• Polarizability: 13.344026 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (C6H5NHCH3)Cr(CO)3