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1H-Isoindole, 4-Bromo-2,3-Dihydro-, Hydrochloride (1:1)
CAS: 923590-95-8 | C8H9BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
923590-95-8
Molecular Formula:
C8H9BrClN
Molecular Mass:
234.52 g/mol
Names and Synonyms:
1H-Isoindole, 4-Bromo-2,3-Dihydro-, Hydrochloride (1:1)
1H-Isoindole, 4-bromo-2,3-dihydro-, hydrochloride (1:1)
4-Bromoisoindoline hydrochloride
4-Bromo-2,3-dihydro-1H-isoindole hydrochloride
Identifiers:
SMILES:
Brc1cccc2c1CNC2.Cl
InChI:
InChI=1S/C8H8BrN.ClH/c9-8-3-1-2-6-4-10-5-7(6)8;/h1-3,10H,4-5H2;1H
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 | 234.52 g/mol | CAS Common Chemistry |
| 234.52399999999997 g/mol | RDKit | |
| 232.960689068 g/mol | RDKit | |
| Canonical SMILES | Cl.BrC1=CC=CC2=C1CNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrN.ClH/c9-8-3-1-2-6-4-10-5-7(6)8;/h1-3,10H,4-5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FQHLHVFOJBANKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Isoindole, 4-bromo-2,3-dihydro-, hydrochloride (1:1) | 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 | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.4741000000000004 | RDKit |
| Molar Refractivity | 51.933700000000016 | RDKit |
