methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoate

• ChemBase ID: 40433
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: c1c(c(cc(c1)C(=O)OC)[N+](=O)[O-])n1ncnc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])n1ncnc1
• InChI: InChI=1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3
• InChIKey: KZFMQWPQIKIILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
• Synonyms: Methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)-benzenecarboxylate; methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate

Database IDs

• MDL Number: MFCD00141981
• PubChem SID: 162045196
• PubChem CID: 1483725

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3159124
• LogD (pH = 7.4): 1.3160046
• Log P: 1.3160058
• Molar Refractivity: 62.9438 cm^3
• Polarizability: 22.934195 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%