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Molecule
1-Amino-4-Bromonaphthalene
CAS: 2298-07-9 · C10H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2298-07-9
- Molecular Formula
- C10H8BrN
- Molecular Mass
- 222.08 g/mol
Identifiers
CAS Registry Number
2298-07-9
SMILES
Nc1ccc(Br)c2ccccc12
InChI Key
LIUKLAQDPKYBCP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
Names and Synonyms
- 1-Amino-4-Bromonaphthalene Systematic Name
- 1-Naphthalenamine, 4-bromo- Synonym
- 1-Naphthylamine, 4-bromo- Synonym
- 4-Bromo-1-naphthalenamine Synonym
- 4-Bromo-1-naphthylamine Synonym
- 1-Amino-4-bromonaphthalene Synonym
- NSC 120524 Synonym
- NSC 16028 Synonym
- 4-Bromo-1-naphthalenemine Synonym
- 1-Bromo-4-aminonaphthalene Synonym
- (4-Bromonaphthalen-1-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.08 g/mol | CAS Common Chemistry |
| 222.08500000000004 g/mol | RDKit | |
| 222.085 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LIUKLAQDPKYBCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-103 °C | CAS Common Chemistry |
| Name | 1-Amino-4-bromonaphthalene | 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
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
