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4-Pyrimidinecarboxylic Acid, 2-Chloro-, Methyl Ester
CAS: 149849-94-5 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149849-94-5
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
4-Pyrimidinecarboxylic Acid, 2-Chloro-, Methyl Ester
4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester
Methyl 2-chloropyrimidine-4-carboxylate
2-Chloropyrimidine-4-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccnc(Cl)n1
InChI:
InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
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 | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| 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 |
| LogP | 0.9165999999999999 | RDKit |
| Molar Refractivity | 38.38150000000001 | RDKit |
