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1-Bromo-8-Chloronaphthalene
CAS: 20816-79-9 | C10H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20816-79-9
Molecular Formula:
C10H6BrCl
Molecular Mass:
241.51 g/mol
Names and Synonyms:
1-Bromo-8-Chloronaphthalene
Naphthalene, 1-bromo-8-chloro-
1-Bromo-8-chloronaphthalene
Identifiers:
SMILES:
Clc1cccc2cccc(Br)c12
InChI:
InChI=1S/C10H6BrCl/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H
Key Properties
Boiling Point
150-160 °C @ Press: 5-6 Torr
CAS Common Chemistry
Melting Point
87-88 °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 | 241.51 g/mol | CAS Common Chemistry |
| 241.51499999999996 g/mol | RDKit | |
| 239.934139972 g/mol | RDKit | |
| Boiling Point | 150-160 °C @ Press: 5-6 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC=2C=CC=C(Br)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6BrCl/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=JHZQEADUKRNQBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 1-Bromo-8-chloronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.255700000000001 | RDKit |
| Molar Refractivity | 56.658000000000015 | RDKit |
