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3-(1-Cyanoethyl)Benzoic Acid
CAS: 5537-71-3 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5537-71-3
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
3-(1-Cyanoethyl)Benzoic Acid
Benzoic acid, 3-(1-cyanoethyl)-
Benzoic acid, m-(1-cyanoethyl)-
3-(1-Cyanoethyl)benzoic acid
2-(3-Carboxyphenyl)propionitrile
m-(1-Cyanoethyl)benzoic acid
NSC 113992
DF 2107Y
Identifiers:
SMILES:
CC(C#N)c1cccc(C(=O)O)c1
InChI:
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
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 | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| Canonical SMILES | N#CC(C=1C=CC=C(C1)C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IRYIYPWRXROPSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1-Cyanoethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 2.01188 | RDKit |
| Molar Refractivity | 47.42930000000002 | RDKit |
