1-(6,7-dichloro-8-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one

• ChemBase ID: 40863
• Molecular Formular: C10H7Cl2NO5
• Molecular Mass: 292.07228
• Monoisotopic Mass: 290.97012769
• SMILES: c1(c2c(c(c(c1Cl)Cl)C(=O)C)OCCO2)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1c2OCCOc2c(c(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C10H7Cl2NO5/c1-4(14)5-6(11)7(12)8(13(15)16)10-9(5)17-2-3-18-10/h2-3H2,1H3
• InChIKey: TZRNYIDMYLABGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dichloro-8-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dichloro-8-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
• Synonyms: 1-(6,7-Dichloro-8-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-ethanone

Database IDs

• MDL Number: MFCD03791191
• PubChem SID: 162045626
• PubChem CID: 2763687

CALCULATED PROPERTIES

• Acid pKa: 14.518577
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1920993
• LogD (pH = 7.4): 2.1920993
• Log P: 2.1920993
• Molar Refractivity: 64.3525 cm^3
• Polarizability: 24.391745 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 185 °C; 182-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%