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Molecule
6-Nitro-1,3-Benzodioxole-5-Methanol
CAS: 15341-08-9 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15341-08-9
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
15341-08-9
SMILES
O=[N+]([O-])c1cc2c(cc1CO)OCO2
InChI Key
XSKQKDTZQNFCCB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
Names and Synonyms
- 6-Nitro-1,3-Benzodioxole-5-Methanol Synonym
- 1,3-Benzodioxole-5-methanol, 6-nitro- Synonym
- Piperonyl alcohol, 6-nitro- Synonym
- 6-Nitro-1,3-benzodioxole-5-methanol Synonym
- 4,5-Methylenedioxy-2-nitrobenzyl alcohol Synonym
- 6-Nitropiperonyl alcohol Synonym
- (6-Nitro-2H-1,3-benzodioxol-5-yl)methanol Synonym
- 3,4-Methylenedioxy-6-nitrobenzyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.14599999999996 g/mol | RDKit | |
| 197.146 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=2OCOC2C=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKQKDTZQNFCCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | 6-Nitro-1,3-benzodioxole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.83000000000001 Ų | RDKit |
| 81.83 Ų | RDKit | |
| 76.99 Ų | chempirical lib | |
| LogP | 0.8157999999999999 | RDKit |
| 0.8158 | RDKit | |
| Molar Refractivity | 45.142200000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 197.032422324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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 = 197.15 g/mol. Edit any field — others recompute live.
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