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Molecule
1-Bromo-2-Naphthalenamine
CAS: 20191-75-7 · C10H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20191-75-7
- Molecular Formula
- C10H8BrN
- Molecular Mass
- 222.08 g/mol
Identifiers
CAS Registry Number
20191-75-7
SMILES
Nc1ccc2ccccc2c1Br
InChI Key
WENXBAFANCRIGK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6H,12H2
Names and Synonyms
- 1-Bromo-2-Naphthalenamine Synonym
- 2-Naphthalenamine, 1-bromo- Synonym
- 2-Naphthylamine, 1-bromo- Synonym
- 1-Bromo-2-naphthalenamine Synonym
- 2-Amino-1-bromonaphthalene Synonym
- 1-Bromo-2-naphthylamine Synonym
- 1-Bromo-β-naphthylamine 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=C(N)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrN/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WENXBAFANCRIGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-Bromo-2-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 |
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 = 222.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8BrN.
