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2-Chloroisonicotinic Acid
CAS: 6313-54-8 | C6H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6313-54-8
Molecular Formula:
C6H4ClNO2
Molecular Mass:
157.56 g/mol
Names and Synonyms:
2-Chloroisonicotinic Acid
4-Pyridinecarboxylic acid, 2-chloro-
Isonicotinic acid, 2-chloro-
2-Chloro-4-pyridinecarboxylic acid
2-Chloroisonicotinic acid
2-Chloropyridine-4-carboxylic acid
NSC 40139
6-Chloroisonicotinic acid
Identifiers:
SMILES:
O=C(O)c1ccnc(Cl)c1
InChI:
InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
Key Properties
Melting Point
245 °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 | 157.56 g/mol | CAS Common Chemistry |
| 157.55599999999998 g/mol | RDKit | |
| 156.993056048 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CN=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QXCOHSRHFCHCHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | 2-Chloroisonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.4332 | RDKit |
| Molar Refractivity | 36.206300000000006 | RDKit |
