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Molecule
Benzoic Acid, 4-Cyano-, Ethyl Ester
CAS: 7153-22-2 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7153-22-2
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
7153-22-2
SMILES
CCOC(=O)c1ccc(C#N)cc1
InChI Key
JLSSWDFCYXSLQX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Cyano-, Ethyl Ester Synonym
- Benzoic acid, 4-cyano-, ethyl ester Synonym
- Benzoic acid, p-cyano-, ethyl ester Synonym
- Ethyl p-cyanobenzoate Synonym
- Ethyl 4-cyanobenzoate Synonym
- NSC 62689 Synonym
- 4-(Ethoxycarbonyl)benzonitrile Synonym
- 4-Cyanobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| Name | Benzoic acid, 4-cyano-, ethyl ester | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLSSWDFCYXSLQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.73498 | RDKit |
| 1.735 | RDKit | |
| Molar Refractivity | 47.11350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
