6-nitro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde

• ChemBase ID: 250281
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: [N+](=O)(c1cc2c(c(c1)C=O)OCOC2)[O-]
• Canonical SMILES: O=Cc1cc(cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO5/c11-3-6-1-8(10(12)13)2-7-4-14-5-15-9(6)7/h1-3H,4-5H2
• InChIKey: SUVYFXAZTWIGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• IUPAC Traditional name: 6-nitro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• Synonyms: 6-nitro-4H-1,3-benzodioxine-8-carbaldehyde

Database IDs

• MDL Number: MFCD00991502
• PubChem SID: 164306191
• PubChem CID: 765923

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2824138
• LogD (pH = 7.4): 1.2824138
• Log P: 1.2824138
• Molar Refractivity: 50.8375 cm^3
• Polarizability: 18.564262 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%