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Molecule
4-Pyridylacetic Acid Hydrochloride
CAS: 6622-91-9 · C7H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6622-91-9
- Molecular Formula
- C7H8ClNO2
- Molecular Mass
- 173.60 g/mol
Identifiers
CAS Registry Number
6622-91-9
SMILES
Cl.O=C(O)Cc1ccncc1
InChI Key
WKJRYVOTVRPAFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H
Names and Synonyms
- 4-Pyridylacetic Acid Hydrochloride Synonym
- 4-Pyridineacetic acid, hydrochloride (1:1) Synonym
- 4-Pyridineacetic acid, hydrochloride Synonym
- 4-Pyridylacetic acid hydrochloride Synonym
- 2-(Pyridin-4-yl)acetic acid hydrochloride Synonym
- Pyridin-4-ylacetic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.60 g/mol | CAS Common Chemistry |
| 173.59900000000002 g/mol | RDKit | |
| 173.599 g/mol | RDKit | |
| 173.596 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.1304999999999998 | RDKit |
| 1.1305 | RDKit | |
| Molar Refractivity | 42.82480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 173.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 173.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO2.
