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Molecule
8-Bromo-1-Naphthalenamine
CAS: 62456-34-2 · C10H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62456-34-2
- Molecular Formula
- C10H8BrN
- Molecular Mass
- 222.08 g/mol
Identifiers
CAS Registry Number
62456-34-2
SMILES
Nc1cccc2cccc(Br)c12
InChI Key
FKFCNFNWFJYIJU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,12H2
Names and Synonyms
- 8-Bromo-1-Naphthalenamine Synonym
- 1-Naphthalenamine, 8-bromo- Synonym
- 1-Naphthylamine, 8-bromo- Synonym
- 8-Bromo-1-naphthalenamine Synonym
- 1-Amino-8-bromonaphthalene Synonym
- 8-Bromo-1-naphthylamine Synonym
- 1-Amino-8-bromonaphthalen Synonym
- 8-Bromonaphthalen-1-amine 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 | BrC1=CC=CC=2C=CC=C(N)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrN/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKFCNFNWFJYIJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-86 °C | CAS Common Chemistry |
| Name | 8-Bromo-1-naphthalenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.1845000000000008 | RDKit |
| 3.1845 | RDKit | |
| Molar Refractivity | 56.060400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.984011356 g/mol | RDKit |
| Boiling Point | 140-150 °C @ 2 Torr | CAS Common Chemistry |
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
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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 = 222.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8BrN.
