Back to Search
4-Pyridylacetic Acid Hydrochloride
CAS: 6622-91-9 | C7H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6622-91-9
Molecular Formula:
C7H8ClNO2
Molecular Mass:
173.60 g/mol
Names and Synonyms:
4-Pyridylacetic Acid Hydrochloride
4-Pyridineacetic acid, hydrochloride (1:1)
4-Pyridineacetic acid, hydrochloride
4-Pyridylacetic acid hydrochloride
2-(Pyridin-4-yl)acetic acid hydrochloride
Pyridin-4-ylacetic acid hydrochloride
Identifiers:
SMILES:
Cl.O=C(O)Cc1ccncc1
InChI:
InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H
Key Properties
Melting Point
130-131 °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 | 173.60 g/mol | CAS Common Chemistry |
| 173.59900000000002 g/mol | RDKit | |
| 173.024356176 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WKJRYVOTVRPAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 4-Pyridylacetic acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.1304999999999998 | RDKit |
| Molar Refractivity | 42.82480000000002 | RDKit |
