propanenitrile; silanone

• ChemBase ID: 147791
• Molecular Formular: C3H7NOSi
• Molecular Mass: 101.17928
• Monoisotopic Mass: 101.02969038
• SMILES: CCC#N.O=[SiH2]
• Canonical SMILES: CCC#N.O=[SiH2]
• InChI: InChI=1S/C3H5N.H2OSi/c1-2-3-4;1-2/h2H2,1H3;2H2
• InChIKey: VONUEXZNLQMDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanenitrile; silanone
• IUPAC Traditional name: propionitrile; silicon monoxide
• Synonyms: 2-Cyano-functionalized silica gel; 2-氰基官能化硅胶

Database IDs

• CAS Number: 1173021-70-9
• MDL Number: MFCD03454135
• PubChem SID: 162241974; 24879334
• PubChem CID: 16217124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.535139
• LogD (pH = 7.4): 0.535139
• Log P: 0.535139
• Molar Refractivity: 16.2499 cm^3
• Polarizability: 6.096619 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Particle Size: 200-400 mesh
• Pore Size: 60 Å pore size
• Surface Area: 500 m2/g
• Extent of Labeling: 1.5-2.0 mmol/g per 7% carbon loading

DETAILS

Sigma Aldrich - 553484

Packaging
10 g in glass bottle