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Molecule
2-(4-Nitrophenoxy)Acetonitrile
CAS: 33901-46-1 · C8H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33901-46-1
- Molecular Formula
- C8H6N2O3
- Molecular Mass
- 178.15 g/mol
Identifiers
CAS Registry Number
33901-46-1
SMILES
N#CCOc1ccc([N+](=O)[O-])cc1
InChI Key
HFRYXZNUOFIXGS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
Names and Synonyms
- 2-(4-Nitrophenoxy)Acetonitrile Synonym
- Acetonitrile, 2-(4-nitrophenoxy)- Synonym
- Acetonitrile, (p-nitrophenoxy)- Synonym
- Acetonitrile, (4-nitrophenoxy)- Synonym
- 2-(4-Nitrophenoxy)acetonitrile Synonym
- (4-Nitrophenoxy)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.147 g/mol | RDKit | |
| Canonical SMILES | N#CCOC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRYXZNUOFIXGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenoxy)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.16 Ų | RDKit |
| LogP | 1.4971799999999997 | RDKit |
| 1.4972 | RDKit | |
| Molar Refractivity | 44.20440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 178.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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 = 178.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3.
