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2-(Cyanomethyl)Benzoic Acid
CAS: 6627-91-4 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6627-91-4
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2-(Cyanomethyl)Benzoic Acid
o-Toluic acid, α-cyano-
2-(Cyanomethyl)benzoic acid
o-Carboxyphenylacetonitrile
NSC 60255
NSC 631630
Benzoic acid, 2-(cyanomethyl)-
Identifiers:
SMILES:
N#CCc1ccccc1C(=O)O
InChI:
InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
Key Properties
Melting Point
126 °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 |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AGXBHBJDSLZGAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 2-(Cyanomethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.45088 | RDKit |
| Molar Refractivity | 42.71830000000001 | RDKit |
