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Molecule
2-(Tribromomethyl)Quinoline
CAS: 613-53-6 · C10H6Br3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-53-6
- Molecular Formula
- C10H6Br3N
- Molecular Mass
- 379.88 g/mol
Identifiers
CAS Registry Number
613-53-6
SMILES
BrC(Br)(Br)c1ccc2ccccc2n1
InChI Key
UDYYQHILRSDDMP-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br3N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H
Names and Synonyms
- 2-(Tribromomethyl)Quinoline Systematic Name
- Quinoline, 2-(tribromomethyl)- Synonym
- 2-(Tribromomethyl)quinoline Synonym
- Tribromoquinaldine Synonym
- 2-Tribromomethylquinoline Synonym
- α,α,α-Tribromoquinaldine Synonym
- NSC 610 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.88 g/mol | CAS Common Chemistry |
| 379.87700000000007 g/mol | RDKit | |
| 379.877 g/mol | RDKit | |
| Canonical SMILES | BrC(Br)(Br)C1=NC=2C=CC=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br3N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=UDYYQHILRSDDMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 2-(Tribromomethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.5298000000000025 | RDKit |
| 4.5298 | RDKit | |
| Molar Refractivity | 70.20200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 376.805035492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 379.88 g/mol. Edit any field — others recompute live.
