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Molecule
3-Bromotoluene
CAS: 591-17-3 · C7H7Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-17-3
- Molecular Formula
- C7H7Br
- Molecular Mass
- 171.04 g/mol
Identifiers
CAS Registry Number
591-17-3
SMILES
Cc1cccc(Br)c1
InChI Key
WJIFKOVZNJTSGO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Names and Synonyms
- 3-Bromotoluene Systematic Name
- Benzene, 1-bromo-3-methyl- Synonym
- Toluene, m-bromo- Synonym
- 1-Bromo-3-methylbenzene Synonym
- 3-Bromo-1-methylbenzene Synonym
- m-Bromotoluene Synonym
- 3-Bromotoluene Synonym
- m-Tolyl bromide Synonym
- m-Methylbromobenzene Synonym
- 3-Methylbromobenzene Synonym
- 3-Methyl-1-bromobenzene Synonym
- 5-Bromotoluene Synonym
- 3-Methylphenyl bromide Synonym
- m-Methylphenyl bromide Synonym
- 3-Tolyl bromide Synonym
- m-Bromomethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.04 g/mol | CAS Common Chemistry |
| 171.037 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4099 g/cm3 @ 20 °C | 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 |
| 2.7575 | RDKit | |
| Molar Refractivity | 38.87900000000001 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 | 183.7 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 171.04 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br.
