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Molecule
(4-Methoxyphenyl)Acetonitrile
CAS: 104-47-2 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-47-2
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
104-47-2
SMILES
COc1ccc(CC#N)cc1
InChI Key
PACGLQCRGWFBJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
Names and Synonyms
- (4-Methoxyphenyl)Acetonitrile Common Name
- Benzeneacetonitrile, 4-methoxy- Synonym
- Acetonitrile, (p-methoxyphenyl)- Synonym
- 4-Methoxybenzeneacetonitrile Synonym
- p-Methoxybenzyl cyanide Synonym
- (p-Methoxyphenyl)acetonitrile Synonym
- p-Methoxybenzeneacetonitrile Synonym
- (4-Methoxyphenyl)acetonitrile Synonym
- p-Anisylacetonitrile Synonym
- 4-Methoxybenzyl cyanide Synonym
- NSC 96 Synonym
- p-Methoxybenzylnitrile Synonym
- 2-(4-Methoxyphenyl)acetonitrile Synonym
- PAI 106 Synonym
- 1-(Cyanomethyl)-4-methoxybenzene 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 | |
| Boiling Point | 286.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PACGLQCRGWFBJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)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 | 1.76128 | RDKit |
| 1.7613 | RDKit | |
| Molar Refractivity | 42.31100000000002 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
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1
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200 ppm
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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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
