4-methoxy-3-nitrobenzamide

• ChemBase ID: 86782
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)N)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: PCQFJXUTKOUTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitrobenzamide
• IUPAC Traditional name: 4-methoxy-3-nitrobenzamide
• Synonyms: 4-methoxy-3-nitrobenzamide; 4-Methoxy-3-nitrobenzamide; 4-甲氧基-3-硝基苯甲酰胺

Database IDs

• CAS Number: 10397-58-7
• EC Number: 233-859-7
• MDL Number: MFCD00017136
• PubChem SID: 162073898
• PubChem CID: 82603

CALCULATED PROPERTIES

• Acid pKa: 13.358744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6061986
• LogD (pH = 7.4): 0.60619944
• Log P: 0.606199
• Molar Refractivity: 47.9201 cm^3
• Polarizability: 17.681517 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%