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Molecule
1-Bromo-8-Chloronaphthalene
CAS: 20816-79-9 · C10H6BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20816-79-9
- Molecular Formula
- C10H6BrCl
- Molecular Mass
- 241.51 g/mol
Identifiers
CAS Registry Number
20816-79-9
SMILES
Clc1cccc2cccc(Br)c12
InChI Key
JHZQEADUKRNQBX-UHFFFAOYSA-N
InChI
InChI=1S/C10H6BrCl/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H
Names and Synonyms
- 1-Bromo-8-Chloronaphthalene Synonym
- Naphthalene, 1-bromo-8-chloro- Synonym
- 1-Bromo-8-chloronaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.51 g/mol | CAS Common Chemistry |
| 241.51499999999996 g/mol | RDKit | |
| 241.515 g/mol | RDKit | |
| 241.512 g/mol | chempirical lib | |
| 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 |
| 4.2557 | RDKit | |
| Molar Refractivity | 56.658000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.934139972 g/mol | RDKit |
| Boiling Point | 150-160 °C @ 5-6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 241.51 g/mol. Edit any field — others recompute live.
