4-nitro-N-propylbenzamide; silanone

• ChemBase ID: 138554
• Molecular Formular: C10H14N2O4Si
• Molecular Mass: 254.31466
• Monoisotopic Mass: 254.07228347
• SMILES: CCCNC(=O)c1ccc(cc1)[N+](=O)[O-].O=[SiH2]
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)[N+](=O)[O-].[SiH2]=O
• InChI: InChI=1S/C10H12N2O3.H2OSi/c1-2-7-11-10(13)8-3-5-9(6-4-8)12(14)15;1-2/h3-6H,2,7H2,1H3,(H,11,13);2H2
• InChIKey: XIEHSLDMRWRRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-propylbenzamide; silanone
• IUPAC Traditional name: 4-nitro-N-propylbenzamide; silicon monoxide
• Synonyms: 3-(4-Nitrobenzamido)propyl-functionalized silica gel; 3-(4-硝基苯甲酰氨基)丙基官能化硅胶

Database IDs

• MDL Number: MFCD03095946
• PubChem SID: 24879282; 162232808
• PubChem CID: 16217117

CALCULATED PROPERTIES

• Acid pKa: 13.874118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8668765
• LogD (pH = 7.4): 1.8668766
• Log P: 1.8668767
• Molar Refractivity: 56.6304 cm^3
• Polarizability: 20.58995 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Particle Size: 200-400 mesh
• Pore Size: 60 Å pore size
• Surface Area: 500 m2/g
• Extent of Labeling: 1.2 mmol/g loading