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Molecule
2,4,7-Trichloropyrido[2,3-D]Pyrimidine
CAS: 938443-20-0 · C7H2Cl3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938443-20-0
- Molecular Formula
- C7H2Cl3N3
- Molecular Mass
- 234.47 g/mol
Identifiers
CAS Registry Number
938443-20-0
SMILES
Clc1ccc2c(Cl)nc(Cl)nc2n1
InChI Key
DNFDLCRLLQVUQK-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl3N3/c8-4-2-1-3-5(9)12-7(10)13-6(3)11-4/h1-2H
Names and Synonyms
- 2,4,7-Trichloropyrido[2,3-D]Pyrimidine Synonym
- Pyrido[2,3-d]pyrimidine, 2,4,7-trichloro- Synonym
- 2,4,7-Trichloropyrido[2,3-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.47 g/mol | CAS Common Chemistry |
| 234.47299999999998 g/mol | RDKit | |
| 234.473 g/mol | RDKit | |
| 234.464 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CC(Cl)=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3N3/c8-4-2-1-3-5(9)12-7(10)13-6(3)11-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DNFDLCRLLQVUQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,7-Trichloropyrido[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 2.9849999999999994 | RDKit |
| 2.985 | RDKit | |
| Molar Refractivity | 52.363 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.931430104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 234.47 g/mol. Edit any field — others recompute live.
