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1-Bromo-2-Methylnaphthalene
CAS: 2586-62-1 | C11H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2586-62-1
Molecular Formula:
C11H9Br
Molecular Mass:
221.10 g/mol
Names and Synonyms:
1-Bromo-2-Methylnaphthalene
Naphthalene, 1-bromo-2-methyl-
1-Bromo-2-methylnaphthalene
β-Methyl-α-bromonaphthalene
2-Methyl-1-bromonaphthalene
NSC 36286
Identifiers:
SMILES:
Cc1ccc2ccccc2c1Br
InChI:
InChI=1S/C11H9Br/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7H,1H3
Key Properties
Boiling Point
165-170 °C @ Press: 13 Torr
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 | 221.10 g/mol | CAS Common Chemistry |
| 221.09699999999998 g/mol | RDKit | |
| 219.988762388 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=2C=CC=CC2C=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Br/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMIMBQIBIZZZHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-methylnaphthalene | 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 | 3.9107200000000013 | RDKit |
| Molar Refractivity | 56.38500000000002 | RDKit |
