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Molecule
3-Cyanobenzeneacetic Acid
CAS: 1878-71-3 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1878-71-3
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1878-71-3
SMILES
N#Cc1cccc(CC(=O)O)c1
InChI Key
ZNXMNKGBHYVNNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
Names and Synonyms
- 3-Cyanobenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-cyano- Synonym
- Acetic acid, (m-cyanophenyl)- Synonym
- 3-Cyanobenzeneacetic acid Synonym
- (m-Cyanophenyl)acetic acid Synonym
- 3-Cyanophenylacetic acid Synonym
- 2-(3-Cyanophenyl)acetic acid 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)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNXMNKGBHYVNNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5-118.5 °C | CAS Common Chemistry |
| Name | 3-Cyanobenzeneacetic 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 | 1.1853799999999999 | RDKit |
| 1.1854 | RDKit | |
| Molar Refractivity | 42.496800000000015 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 |
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200 ppm
180
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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.
