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Molecule
2-(4-Methylphenoxy)Acetonitrile
CAS: 33901-44-9 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33901-44-9
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
33901-44-9
SMILES
Cc1ccc(OCC#N)cc1
InChI Key
GOCOKJDTFHEYKP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
Names and Synonyms
- 2-(4-Methylphenoxy)Acetonitrile Synonym
- Acetonitrile, 2-(4-methylphenoxy)- Synonym
- Acetonitrile, (p-tolyloxy)- Synonym
- Acetonitrile, (4-methylphenoxy)- Synonym
- 2-(4-Methylphenoxy)acetonitrile Synonym
- (4-Methylphenoxy)acetonitrile Synonym
- (p-Tolyloxy)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17700000000002 g/mol | RDKit | |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | N#CCOC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOCOKJDTFHEYKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Methylphenoxy)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 1.8974 | RDKit |
| Molar Refractivity | 42.28700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
