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Molecule
2-Methoxy-5-Nitrobenzenediazonium
CAS: 27165-17-9 · C7H6N3O3+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27165-17-9
- Molecular Formula
- C7H6N3O3+
- Molecular Mass
- 180.14 g/mol
Identifiers
CAS Registry Number
27165-17-9
SMILES
COc1ccc([N+](=O)[O-])cc1[N+]#N
InChI Key
BUADGGPZZZMHBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N3O3/c1-13-7-3-2-5(10(11)12)4-6(7)9-8/h2-4H,1H3/q+1
Names and Synonyms
- 2-Methoxy-5-Nitrobenzenediazonium Systematic Name
- Benzenediazonium, 2-methoxy-5-nitro- Synonym
- 2-Methoxy-5-nitrobenzenediazonium Synonym
- Diazol Scarlet K Synonym
- C.I. Azoic Diazo Component 13 Synonym
- Daito Scarlet Base RC Synonym
- Fast Scarlet RC Base Synonym
- Diazo Fast Scarlet R Synonym
- Azoic Diazo Component 13 Synonym
- Diazo Fast Scarlet RH Synonym
- Fast Scarlet R Salt Synonym
- Fast Scarlet R Base Synonym
- Adisol Fast Scarlet Salt R Synonym
- Conazioc Diazo AC Synonym
- Fast Garnet RC Base Synonym
- Azoene Fast Scarlet R Salt Synonym
- Scarlet DC Synonym
- Scarlet RC Base Synonym
- Dycosbase Scarlet RC Base Synonym
- Fast Scarlet RC Salt Synonym
- Fast Scarlet Base HNA Synonym
- Icho Salt Scarlet R Synonym
- Cosmosol Fast Scarlet R Salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.14 g/mol | CAS Common Chemistry |
| 180.143 g/mol | RDKit | |
| Canonical SMILES | N#[N+]C1=CC(=CC=C1OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N3O3/c1-13-7-3-2-5(10(11)12)4-6(7)9-8/h2-4H,1H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=BUADGGPZZZMHBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-nitrobenzenediazonium | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.52000000000001 Ų | RDKit |
| 80.52 Ų | RDKit | |
| LogP | 2.08798 | RDKit |
| 2.088 | RDKit | |
| Molar Refractivity | 44.39240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 180.04036747209 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 180.14 g/mol. Edit any field — others recompute live.
