3-nitrosobenzamide

• ChemBase ID: 130664
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1cc(cc(c1)N=O)C(=O)N
• Canonical SMILES: O=Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C7H6N2O2/c8-7(10)5-2-1-3-6(4-5)9-11/h1-4H,(H2,8,10)
• InChIKey: OZUBORKYZRYLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrosobenzamide
• IUPAC Traditional name: 3-nitrosobenzamide
• Synonyms: 3-Nitrosobenzamide; 3-亚硝基苯酰胺

Database IDs

• CAS Number: 144189-66-2
• MDL Number: MFCD00214342
• PubChem SID: 162224942; 24897855
• PubChem CID: 1679

CALCULATED PROPERTIES

• Acid pKa: 13.5989275
• H Donor: 1
• LogD (pH = 5.5): 0.90159166
• LogD (pH = 7.4): 0.9015944
• Log P: 0.90159416
• Polarizability: 14.218628 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• Molar Refractivity: 40.7098 cm^3

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Grade: analytical standard, for drug analysis