Back to Search
Molecule
4-Bromotoluene
CAS: 106-38-7 · C7H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-38-7
- Molecular Formula
- C7H7Br
- Molecular Mass
- 171.04 g/mol
Identifiers
CAS Registry Number
106-38-7
SMILES
Cc1ccc(Br)cc1
InChI Key
ZBTMRBYMKUEVEU-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Names and Synonyms
- 4-Bromotoluene Synonym
- Benzene, 1-bromo-4-methyl- Synonym
- Toluene, p-bromo- Synonym
- 1-Bromo-4-methylbenzene Synonym
- 4-Bromo-1-methylbenzene Synonym
- p-Bromotoluene Synonym
- 4-Bromotoluene Synonym
- p-Tolyl bromide Synonym
- p-Methylbromobenzene Synonym
- p-Methylphenyl bromide Synonym
- 4-Methylbromobenzene Synonym
- 4-Methyl-1-bromobenzene Synonym
- 4-Methylphenyl bromide Synonym
- 4-Tolyl bromide Synonym
- 1-Methyl-4-bromobenzene Synonym
- p-Bromo(methyl)benzene Synonym
- NSC 6531 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.04 g/mol | CAS Common Chemistry |
| 171.03700000000003 g/mol | RDKit | |
| 171.037 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3995 g/cm3 @ 35 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBTMRBYMKUEVEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | 4-Bromotoluene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7575200000000013 | RDKit |
| 2.7575 | RDKit | |
| Molar Refractivity | 38.87900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 169.973112324 g/mol | RDKit |
| Boiling Point | 184.5 °C @ 760 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
Convert
Quick conversion
MW = 171.04 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br.
