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Molecule
3,4-Dimethylbenzonitrile
CAS: 22884-95-3 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22884-95-3
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
22884-95-3
SMILES
Cc1ccc(C#N)cc1C
InChI Key
OWISXYQFTOYGRO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzonitrile Systematic Name
- Benzonitrile, 3,4-dimethyl- Synonym
- 3,4-Dimethylbenzonitrile Synonym
- 1,2-Dimethyl-4-cyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.178 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWISXYQFTOYGRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-69.5 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzonitrile | 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 | 2.1751199999999997 | RDKit |
| 2.1751 | RDKit | |
| Molar Refractivity | 40.63100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
| Boiling Point | 118-122 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
