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(3-Nitrophenyl)Acetonitrile
CAS: 621-50-1 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-50-1
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
(3-Nitrophenyl)Acetonitrile
Benzeneacetonitrile, 3-nitro-
Acetonitrile, (m-nitrophenyl)-
3-Nitrobenzeneacetonitrile
(m-Nitrophenyl)acetonitrile
(3-Nitrophenyl)acetonitrile
3-Nitrobenzyl cyanide
m-Nitrobenzyl cyanide
NSC 91037
2-(3-Nitrophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
Key Properties
Boiling Point
160-165 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
63 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Boiling Point | 160-165 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.66088 | RDKit |
| Molar Refractivity | 42.41340000000002 | RDKit |
