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Molecule
2-Nitrophenyl Selenocyanate
CAS: 51694-22-5 · C7H4N2O2Se
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51694-22-5
- Molecular Formula
- C7H4N2O2Se
- Molecular Mass
- 227.08100000000002 g/mol
Identifiers
CAS Registry Number
51694-22-5
SMILES
N#C[Se]c1ccccc1[N+](=O)[O-]
InChI Key
LHBLJWULWKQRON-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2Se/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H
Names and Synonyms
- 2-Nitrophenyl Selenocyanate Systematic Name
- Selenocyanic acid, 2-nitrophenyl ester Synonym
- o-Nitrophenyl selenocyanate Synonym
- o-Nitrophenyl selenocyanide Synonym
- 2-Nitrophenyl selenocyanate Synonym
- o-Nitrophenylselenyl cyanide Synonym
- 1-Nitro-2-selenocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N#C[Se]C=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2Se/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LHBLJWULWKQRON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 2-Nitrophenyl selenocyanate | CAS Common Chemistry |
| Molecular Mass | 227.08100000000002 g/mol | RDKit |
| 227.943798668 g/mol | RDKit | |
| 227.081 g/mol | RDKit | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 0.40538 | RDKit |
| 0.4054 | RDKit | |
| Molar Refractivity | 44.0974 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.08 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 227.08 g/mol. Edit any field — others recompute live.
