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1-Amino-4-Bromonaphthalene
CAS: 2298-07-9 | C10H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2298-07-9
Molecular Formula:
C10H8BrN
Molecular Mass:
222.08 g/mol
Names and Synonyms:
1-Amino-4-Bromonaphthalene
1-Naphthalenamine, 4-bromo-
1-Naphthylamine, 4-bromo-
4-Bromo-1-naphthalenamine
4-Bromo-1-naphthylamine
1-Amino-4-bromonaphthalene
NSC 120524
NSC 16028
4-Bromo-1-naphthalenemine
1-Bromo-4-aminonaphthalene
(4-Bromonaphthalen-1-yl)amine
Identifiers:
SMILES:
Nc1ccc(Br)c2ccccc12
InChI:
InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
Key Properties
Melting Point
100-103 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.08 g/mol | CAS Common Chemistry |
| 222.08500000000004 g/mol | RDKit | |
| 220.984011356 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 |
| Molar Refractivity | 56.060400000000016 | RDKit |
