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Molecule
Benzoic Acid, 3-Cyano-, Methyl Ester
CAS: 13531-48-1 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13531-48-1
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
13531-48-1
SMILES
COC(=O)c1cccc(C#N)c1
InChI Key
XPBHWSMZTSSEJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 3-Cyano-, Methyl Ester Synonym
- Benzoic acid, 3-cyano-, methyl ester Synonym
- Benzoic acid, m-cyano-, methyl ester Synonym
- Methyl m-cyanobenzoate Synonym
- Methyl 3-cyanobenzoate Synonym
- 3-Cyanobenzoic acid methyl ester Synonym
- 3-(Methoxycarbonyl)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 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 |
| 1.3449 | RDKit | |
| Molar Refractivity | 42.49650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
