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3-Bromotoluene
CAS: 591-17-3 | C7H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-17-3
Molecular Formula:
C7H7Br
Molecular Mass:
171.04 g/mol
Names and Synonyms:
3-Bromotoluene
Benzene, 1-bromo-3-methyl-
Toluene, m-bromo-
1-Bromo-3-methylbenzene
3-Bromo-1-methylbenzene
m-Bromotoluene
3-Bromotoluene
m-Tolyl bromide
m-Methylbromobenzene
3-Methylbromobenzene
3-Methyl-1-bromobenzene
5-Bromotoluene
3-Methylphenyl bromide
m-Methylphenyl bromide
3-Tolyl bromide
m-Bromomethylbenzene
Identifiers:
SMILES:
Cc1cccc(Br)c1
InChI:
InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Key Properties
Boiling Point
183.7 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-39.8 °C
CAS Common Chemistry
Density
1.41 g/cm³
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 | 171.04 g/mol | CAS Common Chemistry |
| 171.037 g/mol | RDKit | |
| 169.973112324 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4099 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 183.7 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJIFKOVZNJTSGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39.8 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 38.87900000000001 | RDKit |
