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Molecule
2-Chloroisonicotinic Acid
CAS: 6313-54-8 · C6H4ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6313-54-8
- Molecular Formula
- C6H4ClNO2
- Molecular Mass
- 157.56 g/mol
Identifiers
CAS Registry Number
6313-54-8
SMILES
O=C(O)c1ccnc(Cl)c1
InChI Key
QXCOHSRHFCHCHN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
Names and Synonyms
- 2-Chloroisonicotinic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 2-chloro- Synonym
- Isonicotinic acid, 2-chloro- Synonym
- 2-Chloro-4-pyridinecarboxylic acid Synonym
- 2-Chloroisonicotinic acid Synonym
- 2-Chloropyridine-4-carboxylic acid Synonym
- NSC 40139 Synonym
- 6-Chloroisonicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.56 g/mol | CAS Common Chemistry |
| 157.55599999999998 g/mol | RDKit | |
| 157.556 g/mol | RDKit | |
| 157.553 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.4332 | RDKit |
| Molar Refractivity | 36.206300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.993056048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 157.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO2.
