(E)-N'-hydroxy-3-methyl-4-nitrobenzene-1-carboximidamide

• ChemBase ID: 298640
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: Cc1cc(ccc1[N+](=O)[O-])/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(c(c1)C)[N+](=O)[O-])/N
• InChI: InChI=1S/C8H9N3O3/c1-5-4-6(8(9)10-12)2-3-7(5)11(13)14/h2-4,12H,1H3,(H2,9,10)
• InChIKey: SJYZAEXSZLJKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-methyl-4-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-methyl-4-nitrobenzene-1-carboximidamide
• Synonyms: 3-Methyl-4-nitrobenzamidoxime; 3-甲基-4-硝基苄胺肟

Database IDs

• MDL Number: MFCD20265243
• PubChem SID: 180684171
• PubChem CID: 73995756

CALCULATED PROPERTIES

• Acid pKa: 8.322805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3266006
• LogD (pH = 7.4): 1.2938768
• Log P: 1.3439381
• Molar Refractivity: 51.4461 cm^3
• Polarizability: 18.41842 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%