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Molecule
2,5-Dimethylbenzonitrile
CAS: 13730-09-1 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13730-09-1
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
13730-09-1
SMILES
Cc1ccc(C)c(C#N)c1
InChI Key
OZOQTENKIVKILK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3
Names and Synonyms
- 2,5-Dimethylbenzonitrile Synonym
- Benzonitrile, 2,5-dimethyl- Synonym
- 2,5-Dimethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17800000000003 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZOQTENKIVKILK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3-6 °C | CAS Common Chemistry |
| Name | 2,5-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 | 104-105 °C @ 18 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
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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
