1-(2,2-dimethylpropoxy)-2-nitrobenzene

• ChemBase ID: 288760
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: O=[N+](c1ccccc1OCC(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCC(C)(C)C
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)8-15-10-7-5-4-6-9(10)12(13)14/h4-7H,8H2,1-3H3
• InChIKey: NHGTVPMHHZFTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropoxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(2,2-dimethylpropoxy)-2-nitrobenzene
• Synonyms: 1-(Neopentyloxy)-2-nitrobenzene

Database IDs

• CAS Number: 210694-00-1
• PubChem SID: 180674291
• PubChem CID: 57345852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3778627
• LogD (pH = 7.4): 3.3778627
• Log P: 3.3778627
• Molar Refractivity: 56.984 cm^3
• Polarizability: 22.080267 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%