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2-(4-Formylphenoxy)Acetonitrile
CAS: 385383-45-9 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
385383-45-9
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2-(4-Formylphenoxy)Acetonitrile
Acetonitrile, 2-(4-formylphenoxy)-
Acetonitrile, (4-formylphenoxy)-
2-(4-Formylphenoxy)acetonitrile
4-(Cyanomethoxy)benzaldehyde
((4-Formylphenyl)oxy)acetonitrile
(4-Formyl-phenoxy)-acetonitrile
Identifiers:
SMILES:
N#CCOc1ccc(C=O)cc1
InChI:
InChI=1S/C9H7NO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CCOC1=CC=C(C=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RHOUEVUVWQOUMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Formylphenoxy)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.089999999999996 Ų | RDKit |
| LogP | 1.40148 | RDKit |
| Molar Refractivity | 42.93750000000002 | RDKit |
