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2-Cyanobenzeneacetic Acid
CAS: 18698-99-2 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18698-99-2
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2-Cyanobenzeneacetic Acid
Benzeneacetic acid, 2-cyano-
Acetic acid, (o-cyanophenyl)-
2-Cyanobenzeneacetic acid
2-Cyanophenylacetic acid
2-(2-Cyanophenyl)acetic acid
Identifiers:
SMILES:
N#Cc1ccccc1CC(=O)O
InChI:
InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
Key Properties
Melting Point
122-123 °C
CAS Common Chemistry
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#CC=1C=CC=CC1CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QLHZKPQKYARBGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | 2-Cyanobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.18538 | RDKit |
| Molar Refractivity | 42.496800000000015 | RDKit |
