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

• ChemBase ID: 84812
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1ccc2c(c1)OCCO2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
• InChIKey: MQSGCURTKWHBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2,3-Dihydro-6-nitro-1,4-benzodioxin; 6-Nitro-1,4-benzodioxan; 6-Nitro-2,3-dihydro-benzo[1,4]dioxine; 6-Nitro-1,4-benzodioxane; 6-nitro-2,3-dihydro-1,4-benzodioxine; 6-硝基-1,4-苯并二噁烷

Database IDs

• CAS Number: 16498-20-7
• EC Number: 240-565-2
• MDL Number: MFCD00088689
• PubChem SID: 24878936; 162071928
• PubChem CID: 85460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4263625
• LogD (pH = 7.4): 1.4263625
• Log P: 1.4263625
• Molar Refractivity: 44.3401 cm^3
• Polarizability: 16.599247 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 120-124 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7NO4

DETAILS

Sigma Aldrich - 548790

Packaging
1, 5 g in glass bottle