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Molecule
2-(Cyanomethyl)Benzoic Acid
CAS: 6627-91-4 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6627-91-4
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
6627-91-4
SMILES
N#CCc1ccccc1C(=O)O
InChI Key
AGXBHBJDSLZGAP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
Names and Synonyms
- 2-(Cyanomethyl)Benzoic Acid Synonym
- o-Toluic acid, α-cyano- Synonym
- 2-(Cyanomethyl)benzoic acid Synonym
- o-Carboxyphenylacetonitrile Synonym
- NSC 60255 Synonym
- NSC 631630 Synonym
- Benzoic acid, 2-(cyanomethyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 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 |
| 1.4509 | RDKit | |
| Molar Refractivity | 42.71830000000001 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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.
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
