1-(2-methoxyethoxy)-4-nitrobenzene

• ChemBase ID: 294494
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: O=[N+](c1ccc(OCCOC)cc1)[O-]
• Canonical SMILES: COCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3
• InChIKey: AMSIAIRQIAPAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(2-methoxyethoxy)-4-nitrobenzene
• Synonyms: 1-(2-Methoxyethoxy)-4-nitrobenzene

Database IDs

• CAS Number: 22483-40-5
• MDL Number: MFCD00463497
• PubChem SID: 180680025
• PubChem CID: 547809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7085832
• LogD (pH = 7.4): 1.7085832
• Log P: 1.7085832
• Molar Refractivity: 49.8852 cm^3
• Polarizability: 19.141247 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%