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Molecule
4-Pyrimidinecarboxylic Acid, 2-Chloro-, Methyl Ester
CAS: 149849-94-5 · C6H5ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149849-94-5
- Molecular Formula
- C6H5ClN2O2
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
149849-94-5
SMILES
COC(=O)c1ccnc(Cl)n1
InChI Key
GGTNGWOGJHJQCL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
Names and Synonyms
- 4-Pyrimidinecarboxylic Acid, 2-Chloro-, Methyl Ester Systematic Name
- 4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester Synonym
- Methyl 2-chloropyrimidine-4-carboxylate Synonym
- 2-Chloropyrimidine-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NC(Cl)=NC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGTNGWOGJHJQCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 0.9165999999999999 | RDKit |
| 0.9166 | RDKit | |
| Molar Refractivity | 38.38150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 172.00395508 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 = 172.57 g/mol. Edit any field — others recompute live.
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