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Molecule
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 Mass
- 147.54 g/mol
Identifiers
CAS Registry Number
155-10-2
SMILES
N=c1[nH]c(Cl)ncc1F
InChI Key
SLQAJWTZUXJPNY-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)
Names and Synonyms
- 2-Chloro-5-Fluoro-4-Pyrimidinamine Synonym
- 4-Pyrimidinamine, 2-chloro-5-fluoro- Synonym
- Pyrimidine, 4-amino-2-chloro-5-fluoro- Synonym
- 2-Chloro-5-fluoro-4-pyrimidinamine Synonym
- 4-Amino-2-chloro-5-fluoropyrimidine Synonym
- 2-Chloro-5-fluoropyrimidin-4-ylamine Synonym
- NSC 78716 Synonym
- 2-Chloro-5-fluoropyrimidin-4-amine Synonym
- 2-Chloro-5-fluoro-4-aminopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.54 g/mol | CAS Common Chemistry |
| 147.537 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CN=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SLQAJWTZUXJPNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-193 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Chloro-5-fluoro-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.68167 | RDKit |
| 0.6817 | RDKit | |
| Molar Refractivity | 29.410400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.999952996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 147.54 g/mol. Edit any field — others recompute live.
