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3-Chloro-4-Methylbenzonitrile
CAS: 21423-81-4 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21423-81-4
Molecular Formula:
C8H6ClN
Molecular Weight:
151.596 g/mol
Names and Synonyms:
3-Chloro-4-Methylbenzonitrile
Benzonitrile, 3-chloro-4-methyl-
p-Tolunitrile, 3-chloro-
3-Chloro-4-methylbenzonitrile
3-Chloro-p-tolunitrile
3-Chloro-4-methylaminobenzoate
2-Chloro-4-cyanotoluene
Identifiers:
SMILES:
Cc1ccc(C#N)cc1Cl
InChI:
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-inchi | InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3 | Legacy Database |
| cas-inchi-key | InChIKey=INEMHABDFCKBID-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Chloro-4-methylbenzonitrile | Legacy Database | |
| LogP | 2.520100000000001 | RDKit | |
| molecular_mass | 151.60 g/mol | Legacy Database | |
| cas-boiling-point | 90 °C @ Press: 2 Torr | Legacy Database | |
| cas-canonical-smile | N#CC1=CC=C(C(Cl)=C1)C | Legacy Database | |
| Molecular | Molecular Weight | 151.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.018876872 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Molar | Molar Refractivity | 40.90400000000002 | RDKit |
