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Molecule
(3-Nitrophenyl)Acetonitrile
CAS: 621-50-1 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-50-1
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
621-50-1
SMILES
N#CCc1cccc([N+](=O)[O-])c1
InChI Key
WAVKEPUFQMUGBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
Names and Synonyms
- (3-Nitrophenyl)Acetonitrile Synonym
- Benzeneacetonitrile, 3-nitro- Synonym
- Acetonitrile, (m-nitrophenyl)- Synonym
- 3-Nitrobenzeneacetonitrile Synonym
- (m-Nitrophenyl)acetonitrile Synonym
- (3-Nitrophenyl)acetonitrile Synonym
- 3-Nitrobenzyl cyanide Synonym
- m-Nitrobenzyl cyanide Synonym
- NSC 91037 Synonym
- 2-(3-Nitrophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WAVKEPUFQMUGBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | (3-Nitrophenyl)acetonitrile | 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 | 42.41340000000002 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 | 160-165 °C @ 3 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.
