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Molecule
2,5-Dimethylbenzeneacetonitrile
CAS: 16213-85-7 · C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16213-85-7
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.21 g/mol
Identifiers
CAS Registry Number
16213-85-7
SMILES
Cc1ccc(C)c(CC#N)c1
InChI Key
HCELORQTHSKCQL-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
Names and Synonyms
- 2,5-Dimethylbenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2,5-dimethyl- Synonym
- Acetonitrile, (2,5-xylyl)- Synonym
- 2,5-Dimethylbenzeneacetonitrile Synonym
- 2,5-Dimethylphenylacetonitrile Synonym
- 2,5-Dimethylbenzyl cyanide Synonym
- NSC 85352 Synonym
- 2-(2,5-Dimethylphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.21 g/mol | CAS Common Chemistry |
| 145.205 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCELORQTHSKCQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3695200000000005 | RDKit |
| 2.3695 | RDKit | |
| Molar Refractivity | 45.233000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
| Boiling Point | 88-90 °C @ 1.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 145.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
