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Benzoic Acid, 3-Cyano-, Methyl Ester
CAS: 13531-48-1 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13531-48-1
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
Benzoic Acid, 3-Cyano-, Methyl Ester
Benzoic acid, 3-cyano-, methyl ester
Benzoic acid, m-cyano-, methyl ester
Methyl m-cyanobenzoate
Methyl 3-cyanobenzoate
3-Cyanobenzoic acid methyl ester
3-(Methoxycarbonyl)benzonitrile
Identifiers:
SMILES:
COC(=O)c1cccc(C#N)c1
InChI:
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
Key Properties
Melting Point
38-40 °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)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPBHWSMZTSSEJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-40 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-cyano-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.3448799999999999 | RDKit |
| Molar Refractivity | 42.49650000000002 | RDKit |
