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4-Cyanobenzoic Acid
CAS: 619-65-8 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-65-8
Molecular Formula:
C8H5NO2
Molecular Mass:
147.13 g/mol
Names and Synonyms:
4-Cyanobenzoic Acid
Benzoic acid, 4-cyano-
Benzoic acid, p-cyano-
4-Cyanobenzoic acid
p-Cyanobenzoic acid
p-Carboxybenzonitrile
4-Carboxybenzonitrile
NSC 6306
Identifiers:
SMILES:
N#Cc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
Key Properties
Melting Point
221 °C (decomp)
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 | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999998 g/mol | RDKit | |
| 147.0320284 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ADCUEPOHPCPMCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C (decomp) | CAS Common Chemistry |
| Name | 4-Cyanobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.25648 | RDKit |
| Molar Refractivity | 38.11630000000001 | RDKit |
