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Molecule
Benzeneacetic Acid, Α-Cyano-, Ethyl Ester
CAS: 4553-07-5 · C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4553-07-5
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
4553-07-5
SMILES
CCOC(=O)C(C#N)c1ccccc1
InChI Key
SXIRJEDGTAKGKU-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
Names and Synonyms
- Benzeneacetic Acid, Α-Cyano-, Ethyl Ester Systematic Name
- Benzeneacetic acid, α-cyano-, ethyl ester Synonym
- Acetic acid, cyanophenyl-, ethyl ester Synonym
- Ethyl α-cyanophenylacetate Synonym
- Phenylcyanoacetic acid ethyl ester Synonym
- Ethyl cyanophenylacetate Synonym
- Ethyl 2-cyano-2-phenylacetate Synonym
- Ethyl α-cyano-α-phenylacetate Synonym
- Ethyl (±)-2-cyano-2-phenylacetate Synonym
- NSC 362 Synonym
- Ethyl 2-phenyl-2-cyanoacetate Synonym
- Ethyl α-cyanobenzeneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21400000000003 g/mol | RDKit | |
| 189.214 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.085 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(C(=O)OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXIRJEDGTAKGKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-cyano-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.8568799999999999 | RDKit |
| 1.8569 | RDKit | |
| Molar Refractivity | 51.42900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 189.078978592 g/mol | RDKit |
| Boiling Point | 163-165 °C @ 10 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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Quick conversion
MW = 189.21 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
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