Back to Search
Molecule
1-Bromo-4-Methylnaphthalene
CAS: 6627-78-7 · C11H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6627-78-7
- Molecular Formula
- C11H9Br
- Molecular Mass
- 221.10 g/mol
Identifiers
CAS Registry Number
6627-78-7
SMILES
Cc1ccc(Br)c2ccccc12
InChI Key
IDRVLLRKAAHOBP-UHFFFAOYSA-N
InChI
InChI=1S/C11H9Br/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,1H3
Names and Synonyms
- 1-Bromo-4-Methylnaphthalene Synonym
- Naphthalene, 1-bromo-4-methyl- Synonym
- 1-Bromo-4-methylnaphthalene Synonym
- 4-Bromo-1-methylnaphthalene Synonym
- 4-Methyl-1-bromonaphthalene Synonym
- NSC 60231 Synonym
- 1-Methyl-4-bromonaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.10 g/mol | CAS Common Chemistry |
| 221.09700000000004 g/mol | RDKit | |
| 221.097 g/mol | RDKit | |
| Boiling Point | 160-165 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Br/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDRVLLRKAAHOBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5-6.0 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-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 | 3.910720000000002 | RDKit |
| 3.9107 | RDKit | |
| Molar Refractivity | 56.38500000000002 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 |
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 = 221.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9Br.
