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2,3-Dihydro-6-Nitro-1,4-Benzodioxin
CAS: 16498-20-7 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16498-20-7
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
2,3-Dihydro-6-Nitro-1,4-Benzodioxin
1,4-Benzodioxin, 2,3-dihydro-6-nitro-
1,4-Benzodioxan, 6-nitro-
2,3-Dihydro-6-nitro-1,4-benzodioxin
6-Nitro-1,4-benzodioxan
Identifiers:
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
Key Properties
Melting Point
121-122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999993 g/mol | RDKit | |
| 181.037507704 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 |
| LogP | 1.3659999999999997 | RDKit |
| Molar Refractivity | 44.086400000000026 | RDKit |
