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Molecule
2,3-Dihydro-6-Nitro-1,4-Benzodioxin
CAS: 16498-20-7 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16498-20-7
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
16498-20-7
SMILES
O=[N+]([O-])c1ccc2c(c1)OCCO2
InChI Key
MQSGCURTKWHBRX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
Names and Synonyms
- 2,3-Dihydro-6-Nitro-1,4-Benzodioxin Systematic Name
- 1,4-Benzodioxin, 2,3-dihydro-6-nitro- Synonym
- 1,4-Benzodioxan, 6-nitro- Synonym
- 2,3-Dihydro-6-nitro-1,4-benzodioxin Synonym
- 6-Nitro-1,4-benzodioxan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999993 g/mol | RDKit | |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2OCCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MQSGCURTKWHBRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-6-nitro-1,4-benzodioxin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 1.3659999999999997 | RDKit |
| 1.366 | RDKit | |
| Molar Refractivity | 44.086400000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
