Back to Search
Molecule
4-Chloro-3-Nitrobenzonitrile
CAS: 939-80-0 · C7H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 939-80-0
- Molecular Formula
- C7H3ClN2O2
- Molecular Mass
- 182.57 g/mol
Identifiers
CAS Registry Number
939-80-0
SMILES
N#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
XBLPHYSLHRGMNW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
Names and Synonyms
- 4-Chloro-3-Nitrobenzonitrile Synonym
- Benzonitrile, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitrobenzonitrile Synonym
- 4-Chloro-3-nitrobenzenenitrile Synonym
- 2-Chloro-5-cyanonitrobenzene Synonym
- 4-Cyano-2-nitro-1-chlorobenzene Synonym
- 3-Nitro-4-chlorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.57 g/mol | CAS Common Chemistry |
| 182.56599999999997 g/mol | RDKit | |
| 182.566 g/mol | RDKit | |
| 182.563 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XBLPHYSLHRGMNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 2.11988 | RDKit |
| 2.1199 | RDKit | |
| Molar Refractivity | 42.821400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.988305016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 182.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O2.
