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Molecule
5-Chloropyrimidine
CAS: 17180-94-8 · C4H3ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17180-94-8
- Molecular Formula
- C4H3ClN2
- Molecular Mass
- 114.54 g/mol
Identifiers
CAS Registry Number
17180-94-8
SMILES
Clc1cncnc1
InChI Key
ZLNPDTOTEVIMMY-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClN2/c5-4-1-6-3-7-2-4/h1-3H
Names and Synonyms
- 5-Chloropyrimidine Synonym
- Pyrimidine, 5-chloro- Synonym
- 5-Chloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.54 g/mol | CAS Common Chemistry |
| 114.53499999999998 g/mol | RDKit | |
| 114.535 g/mol | RDKit | |
| 114.532 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN2/c5-4-1-6-3-7-2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLNPDTOTEVIMMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5 °C | CAS Common Chemistry |
| Name | 5-Chloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.1300000000000001 | RDKit |
| 1.13 | RDKit | |
| Molar Refractivity | 27.041999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.99847577599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 114.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3ClN2.
