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Molecule
2-(Bromomethyl)Naphthalene
CAS: 939-26-4 · C11H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-26-4
- Molecular Formula
- C11H9Br
- Molecular Mass
- 221.10 g/mol
Identifiers
CAS Registry Number
939-26-4
SMILES
BrCc1ccc2ccccc2c1
InChI Key
RUHJZSZTSCSTCC-UHFFFAOYSA-N
InChI
InChI=1S/C11H9Br/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
Names and Synonyms
- 2-(Bromomethyl)Naphthalene Systematic Name
- Naphthalene, 2-(bromomethyl)- Synonym
- 2-(Bromomethyl)naphthalene Synonym
- 2-Menaphthyl bromide Synonym
- β-Naphthylmethyl bromide Synonym
- β-(Bromomethyl)naphthalene Synonym
- 2-Naphthylmethyl bromide Synonym
- (Naphthalen-2-yl)methyl bromide Synonym
- 2-(Bromomethyl)naphthalen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.10 g/mol | CAS Common Chemistry |
| 221.097 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Br/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RUHJZSZTSCSTCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-(Bromomethyl)naphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.734700000000002 | RDKit |
| 3.7347 | RDKit | |
| Molar Refractivity | 56.57900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 219.988762388 g/mol | RDKit |
| Boiling Point | 168-172 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 221.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9Br.
