N-(2H-1,3-benzodioxol-5-ylmethyl)-3-nitroaniline

• ChemBase ID: 44272
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1cc(cc2c1OCO2)CNc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12N2O4/c17-16(18)12-3-1-2-11(7-12)15-8-10-4-5-13-14(6-10)20-9-19-13/h1-7,15H,8-9H2
• InChIKey: ZWBFXQHQQBRJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-3-nitroaniline

Database IDs

• CAS Number: 191595-08-1
• MDL Number: MFCD00422251
• PubChem SID: 162049035
• PubChem CID: 682326

CALCULATED PROPERTIES

• Acid pKa: 18.93304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7332702
• LogD (pH = 7.4): 2.733709
• Log P: 2.7337148
• Molar Refractivity: 73.956 cm^3
• Polarizability: 27.256004 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%