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Molecule
2-Nitrobenzeneacetonitrile
CAS: 610-66-2 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-66-2
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
610-66-2
SMILES
N#CCc1ccccc1[N+](=O)[O-]
InChI Key
YPRFCQAWSNWRLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
Names and Synonyms
- 2-Nitrobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 2-nitro- Synonym
- Acetonitrile, (o-nitrophenyl)- Synonym
- 2-Nitrobenzeneacetonitrile Synonym
- o-Nitrobenzacetonitrile Synonym
- (2-Nitrophenyl)acetonitrile Synonym
- (o-Nitrophenyl)acetonitrile Synonym
- 2-Nitrobenzyl cyanide Synonym
- o-Nitrobenzyl cyanide Synonym
- NSC 99338 Synonym
- 2-(2-Nitrophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999994 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPRFCQAWSNWRLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzeneacetonitrile | CAS Common Chemistry |
| 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 | 1.66088 | RDKit |
| 1.6609 | RDKit | |
| Molar Refractivity | 42.41340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 162.042927432 g/mol | RDKit |
| Boiling Point | 178 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
