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Molecule
3-Chloro-4-Methylbenzonitrile
CAS: 21423-81-4 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21423-81-4
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
21423-81-4
SMILES
Cc1ccc(C#N)cc1Cl
InChI Key
INEMHABDFCKBID-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
Names and Synonyms
- 3-Chloro-4-Methylbenzonitrile Synonym
- Benzonitrile, 3-chloro-4-methyl- Synonym
- p-Tolunitrile, 3-chloro- Synonym
- 3-Chloro-4-methylbenzonitrile Synonym
- 3-Chloro-p-tolunitrile Synonym
- 3-Chloro-4-methylaminobenzoate Synonym
- 2-Chloro-4-cyanotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.596 g/mol | RDKit | |
| 151.593 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INEMHABDFCKBID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.520100000000001 | RDKit |
| 2.5201 | RDKit | |
| Molar Refractivity | 40.90400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.018876872 g/mol | RDKit |
| Boiling Point | 90 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 151.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
