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2-Chloropyrimidine
CAS: 1722-12-9 | C4H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1722-12-9
Molecular Formula:
C4H3ClN2
Molecular Weight:
114.53499999999998 g/mol
Names and Synonyms:
2-Chloropyrimidine
Pyrimidine, 2-chloro-
2-Chloropyrimidine
NSC 43544
Pyrimidin-2-yl chloride
2-Chloro-1,3-pyrimidine
Identifiers:
SMILES:
Clc1ncccn1
InChI:
InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.53499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.99847577599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.13 | RDKit |
| molecular_mass | 114.54 g/mol | Legacy Database |
| cas-boiling-point | 75-76 °C None | Legacy Database |
| cas-canonical-smile | ClC1=NC=CC=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=UNCQVRBWJWWJBF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 66-68 °C None | Legacy Database |
| cas-name | 2-Chloropyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.041999999999998 | RDKit |
