6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 16037
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: O1CCOc2c1ccc(c2)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9NO4/c12-11(13)4-3-8-1-2-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2/b4-3+
• InChIKey: IOQOWPIWGFTIAM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-(2-Nitrovinyl)-1,4-benzodioxan

Database IDs

• CAS Number: 10554-65-1
• MDL Number: MFCD00643335
• PubChem SID: 160979344
• PubChem CID: 17382528

CALCULATED PROPERTIES

• Polarizability: 20.102587 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6404805
• LogD (pH = 7.4): 1.6404805
• Log P: 1.6404805
• Molar Refractivity: 53.0057 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%