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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
Names and Synonyms:
1-Bromo-4-Methylnaphthalene
Naphthalene, 1-bromo-4-methyl-
1-Bromo-4-methylnaphthalene
4-Bromo-1-methylnaphthalene
4-Methyl-1-bromonaphthalene
NSC 60231
1-Methyl-4-bromonaphthalene
Identifiers:
SMILES:
Cc1ccc(Br)c2ccccc12
InChI:
InChI=1S/C11H9Br/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,1H3
Key Properties
Boiling Point
160-165 °C
CAS Common Chemistry
Melting Point
5.5-6.0 °C
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 |
| 221.09700000000004 g/mol | RDKit | |
| 219.988762388 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 |
| Molar Refractivity | 56.38500000000002 | RDKit |
