1-(2,2-dimethoxyethyl)-2-nitrobenzene

• ChemBase ID: 51891
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: [N+](=O)(c1c(CC(OC)OC)cccc1)[O-]
• Canonical SMILES: COC(Cc1ccccc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H13NO4/c1-14-10(15-2)7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,7H2,1-2H3
• InChIKey: SFJXRPYEEMNGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-2-nitrobenzene
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)-2-nitrobenzene
• Synonyms: 1-(2,2-Dimethoxyethyl)-2-nitrobenzene

Database IDs

• CAS Number: 79844-33-0
• MDL Number: MFCD16890134
• PubChem SID: 162056654
• PubChem CID: 10330783

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1278691
• LogD (pH = 7.4): 2.1278691
• Log P: 2.1278691
• Molar Refractivity: 55.5963 cm^3
• Polarizability: 20.909515 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%