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Molecule
7-Bromo-1,2,3,4-Tetrahydroisoquinoline
CAS: 17680-55-6 · C9H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17680-55-6
- Molecular Formula
- C9H10BrN
- Molecular Mass
- 212.09 g/mol
Identifiers
CAS Registry Number
17680-55-6
SMILES
Brc1ccc2c(c1)CNCC2
InChI Key
OYODEQFZAJVROF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
Names and Synonyms
- 7-Bromo-1,2,3,4-Tetrahydroisoquinoline Synonym
- Isoquinoline, 7-bromo-1,2,3,4-tetrahydro- Synonym
- 7-Bromo-1,2,3,4-tetrahydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.09 g/mol | CAS Common Chemistry |
| 212.08999999999995 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2C(=C1)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OYODEQFZAJVROF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-1,2,3,4-tetrahydroisoquinoline | 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 | 2.0948 | RDKit |
| Molar Refractivity | 49.552700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 210.99966142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 212.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10BrN.
