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Molecule
4-Cyanobenzoic Acid
CAS: 619-65-8 · C8H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-65-8
- Molecular Formula
- C8H5NO2
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
619-65-8
SMILES
N#Cc1ccc(C(=O)O)cc1
InChI Key
ADCUEPOHPCPMCE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
Names and Synonyms
- 4-Cyanobenzoic Acid Synonym
- Benzoic acid, 4-cyano- Synonym
- Benzoic acid, p-cyano- Synonym
- 4-Cyanobenzoic acid Synonym
- p-Cyanobenzoic acid Synonym
- p-Carboxybenzonitrile Synonym
- 4-Carboxybenzonitrile Synonym
- NSC 6306 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999998 g/mol | RDKit | |
| 147.133 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 |
| 1.2565 | RDKit | |
| Molar Refractivity | 38.11630000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.0320284 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 = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2.
