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Molecule
6-Chloro-4-Pyrimidinecarboxylic Acid
CAS: 37131-91-2 · C5H3ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37131-91-2
- Molecular Formula
- C5H3ClN2O2
- Molecular Mass
- 158.54 g/mol
Identifiers
CAS Registry Number
37131-91-2
SMILES
O=C(O)c1cc(Cl)ncn1
InChI Key
RWSPRTBXAXZIOS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10)
Names and Synonyms
- 6-Chloro-4-Pyrimidinecarboxylic Acid Systematic Name
- 4-Pyrimidinecarboxylic acid, 6-chloro- Synonym
- 6-Chloro-4-pyrimidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.54 g/mol | CAS Common Chemistry |
| 158.544 g/mol | RDKit | |
| 158.541 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1N=CN=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RWSPRTBXAXZIOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-4-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 0.8281999999999999 | RDKit |
| 0.8282 | RDKit | |
| Molar Refractivity | 34.0013 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.988305016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 158.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3ClN2O2.
