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Molecule
6-Bromo-4-Methylquinoline
CAS: 41037-28-9 · C10H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41037-28-9
- Molecular Formula
- C10H8BrN
- Molecular Mass
- 222.08 g/mol
Identifiers
CAS Registry Number
41037-28-9
SMILES
Cc1ccnc2ccc(Br)cc12
InChI Key
XBZQSJLYRMZRSZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN/c1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2-6H,1H3
Names and Synonyms
- 6-Bromo-4-Methylquinoline Systematic Name
- Quinoline, 6-bromo-4-methyl- Synonym
- 6-Bromo-4-methylquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.08 g/mol | CAS Common Chemistry |
| 222.08499999999998 g/mol | RDKit | |
| 222.085 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=NC=CC(=C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrN/c1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBZQSJLYRMZRSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 6-Bromo-4-methylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.3057200000000018 | RDKit |
| 3.3057 | RDKit | |
| Molar Refractivity | 54.18000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 220.984011356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 222.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8BrN.
