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Molecule
5-Bromo-4-Chloro-2,3-Pyridinediamine
CAS: 1131604-99-3 · C5H5BrClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1131604-99-3
- Molecular Formula
- C5H5BrClN3
- Molecular Mass
- 222.47 g/mol
Identifiers
CAS Registry Number
1131604-99-3
SMILES
N=c1[nH]cc(Br)c(Cl)c1N
InChI Key
IWPLIMBNUFTLIL-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrClN3/c6-2-1-10-5(9)4(8)3(2)7/h1H,8H2,(H2,9,10)
Names and Synonyms
- 5-Bromo-4-Chloro-2,3-Pyridinediamine Systematic Name
- 2,3-Pyridinediamine, 5-bromo-4-chloro- Synonym
- 5-Bromo-4-chloro-2,3-pyridinediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.47 g/mol | CAS Common Chemistry |
| 222.473 g/mol | RDKit | |
| Canonical SMILES | ClC=1C(Br)=CN=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrClN3/c6-2-1-10-5(9)4(8)3(2)7/h1H,8H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IWPLIMBNUFTLIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-2,3-pyridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.66 Ų | RDKit |
| LogP | 1.49227 | RDKit |
| 1.4923 | RDKit | |
| Molar Refractivity | 43.76979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.93553694 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 222.47 g/mol. Edit any field — others recompute live.
