Back to Search
Molecule
1-Bromo-2-(Bromomethyl)Naphthalene
CAS: 37763-43-2 · C11H8Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37763-43-2
- Molecular Formula
- C11H8Br2
- Molecular Mass
- 299.99 g/mol
Identifiers
CAS Registry Number
37763-43-2
SMILES
BrCc1ccc2ccccc2c1Br
InChI Key
DQTOCXIHYIQHCK-UHFFFAOYSA-N
InChI
InChI=1S/C11H8Br2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-6H,7H2
Names and Synonyms
- 1-Bromo-2-(Bromomethyl)Naphthalene Synonym
- Naphthalene, 1-bromo-2-(bromomethyl)- Synonym
- 1-Bromo-2-(bromomethyl)naphthalene Synonym
- NSC 97068 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.99 g/mol | CAS Common Chemistry |
| 299.993 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=2C=CC=CC2C=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H8Br2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DQTOCXIHYIQHCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.5-105.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-(bromomethyl)naphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.497200000000002 | RDKit |
| 4.4972 | RDKit | |
| Molar Refractivity | 64.27900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 297.899274456 g/mol | RDKit |
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
Convert
Quick conversion
MW = 299.99 g/mol. Edit any field — others recompute live.
