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5-Bromo-4-Chloro-1H-Pyrrolo[2,3-B]Pyridine
CAS: 876343-82-7 | C7H4BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
876343-82-7
Molecular Formula:
C7H4BrClN2
Molecular Mass:
231.48 g/mol
Names and Synonyms:
5-Bromo-4-Chloro-1H-Pyrrolo[2,3-B]Pyridine
1H-Pyrrolo[2,3-b]pyridine, 5-bromo-4-chloro-
5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine
Identifiers:
SMILES:
Clc1c(Br)c[nH]c2nccc1-2
InChI:
InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.48 g/mol | CAS Common Chemistry |
| 231.48000000000002 g/mol | RDKit | |
| 229.924637908 g/mol | RDKit | |
| Canonical SMILES | ClC1=C(Br)C=NC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FMDQNRHKEYTVBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.9304000000000006 | RDKit |
| Molar Refractivity | 47.919700000000006 | RDKit |
