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3-Cyanobenzoic Acid
CAS: 1877-72-1 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1877-72-1
Molecular Formula:
C8H5NO2
Molecular Weight:
147.13299999999998 g/mol
Names and Synonyms:
3-Cyanobenzoic Acid
3-Carboxybenzonitrile
m-Carboxybenzonitrile
m-Cyanobenzoic acid
3-Cyanobenzoic acid
Benzoic acid, m-cyano-
Benzoic acid, 3-cyano-
Identifiers:
SMILES:
N#Cc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.25648 | RDKit |
| cas-melting-point | 219 °C None | Legacy Database |
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=CC(=C1)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=GYLKKXHEIIFTJH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Cyanobenzoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.11630000000001 | RDKit |
