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3-Cyanobenzeneacetic Acid
CAS: 1878-71-3 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1878-71-3
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
3-Cyanobenzeneacetic Acid
Benzeneacetic acid, 3-cyano-
Acetic acid, (m-cyanophenyl)-
3-Cyanobenzeneacetic acid
(m-Cyanophenyl)acetic acid
3-Cyanophenylacetic acid
2-(3-Cyanophenyl)acetic acid
Identifiers:
SMILES:
N#Cc1cccc(CC(=O)O)c1
InChI:
InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
Key Properties
Melting Point
117.5-118.5 °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 |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNXMNKGBHYVNNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5-118.5 °C | CAS Common Chemistry |
| Name | 3-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 | 1.1853799999999999 | RDKit |
| Molar Refractivity | 42.496800000000015 | RDKit |
