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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 Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
1877-72-1
SMILES
N#Cc1cccc(C(=O)O)c1
InChI Key
GYLKKXHEIIFTJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
Names and Synonyms
- 3-Cyanobenzoic Acid Systematic Name
- Benzoic acid, 3-cyano- Synonym
- Benzoic acid, m-cyano- Synonym
- 3-Cyanobenzoic acid Synonym
- m-Cyanobenzoic acid Synonym
- m-Carboxybenzonitrile Synonym
- 3-Carboxybenzonitrile 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=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GYLKKXHEIIFTJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 3-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
Related
Related molecules
Other compounds with formula C8H5NO2.
