Back to Search
NSC 37531
CAS: 3934-20-1 | C4H2Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3934-20-1
Molecular Formula:
C4H2Cl2N2
Molecular Weight:
148.98000000000002 g/mol
Names and Synonyms:
NSC 37531
2,4-Dichloropyrimidine
Pyrimidine, 2,4-dichloro-
2,4-Dichloropyrimidine
2,6-Dichloropyrimidine
NSC 20212
NSC 49119
2-Chloropyrimidin-4-yl chloride
Identifiers:
SMILES:
Clc1ccnc(Cl)n1
InChI:
InChI=1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.98 g/mol | Legacy Database |
| cas-boiling-point | 100 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=NC=CC(Cl)=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=BTTNYQZNBZNDOR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 61 °C None | Legacy Database |
| cas-name | 2,4-Dichloropyrimidine None | Legacy Database |
| LogP | 1.7833999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.98000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.959503424 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.052 | RDKit |
