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2-Chloro-5-Fluoro-4-Pyrimidinamine
CAS: 155-10-2 | C4H3ClFN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155-10-2
Molecular Formula:
C4H3ClFN3
Molecular Weight:
147.54 g/mol
Names and Synonyms:
2-Chloro-5-Fluoro-4-Pyrimidinamine
4-Pyrimidinamine, 2-chloro-5-fluoro-
Pyrimidine, 4-amino-2-chloro-5-fluoro-
2-Chloro-5-fluoro-4-pyrimidinamine
4-Amino-2-chloro-5-fluoropyrimidine
2-Chloro-5-fluoropyrimidin-4-ylamine
NSC 78716
2-Chloro-5-fluoropyrimidin-4-amine
2-Chloro-5-fluoro-4-aminopyrimidine
Identifiers:
SMILES:
N=c1[nH]c(Cl)ncc1F
InChI:
InChI=1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)
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 | 147.54 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.999952996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 52.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.68167 | RDKit |
| molecular_mass | 147.54 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CN=C(Cl)N=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SLQAJWTZUXJPNY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 191-193 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Chloro-5-fluoro-4-pyrimidinamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.410400000000006 | RDKit |
