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Molecule
3-(1-Cyanoethyl)Benzoic Acid
CAS: 5537-71-3 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5537-71-3
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
5537-71-3
SMILES
CC(C#N)c1cccc(C(=O)O)c1
InChI Key
IRYIYPWRXROPSX-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(1-Cyanoethyl)Benzoic Acid Systematic Name
- Benzoic acid, 3-(1-cyanoethyl)- Synonym
- Benzoic acid, m-(1-cyanoethyl)- Synonym
- 3-(1-Cyanoethyl)benzoic acid Synonym
- 2-(3-Carboxyphenyl)propionitrile Synonym
- m-(1-Cyanoethyl)benzoic acid Synonym
- NSC 113992 Synonym
- DF 2107Y 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 | |
| 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 |
| 2.0119 | RDKit | |
| Molar Refractivity | 47.42930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
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.
