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Molecule
2-Bromotoluene
CAS: 95-46-5 · C7H7Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-46-5
- Molecular Formula
- C7H7Br
- Molecular Mass
- 171.04 g/mol
Identifiers
CAS Registry Number
95-46-5
SMILES
Cc1ccccc1Br
InChI Key
QSSXJPIWXQTSIX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Names and Synonyms
- 2-Bromotoluene Synonym
- Benzene, 1-bromo-2-methyl- Synonym
- Toluene, o-bromo- Synonym
- 1-Bromo-2-methylbenzene Synonym
- o-Bromotoluene Synonym
- o-Tolyl bromide Synonym
- 2-Bromotoluene Synonym
- 2-Methylbromobenzene Synonym
- 2-Tolyl bromide Synonym
- o-Methylphenyl bromide Synonym
- o-Bromomethylbenzene Synonym
- o-Methylbromobenzene Synonym
- 2-Bromo-1-methylbenzene Synonym
- 2-Methylphenyl bromide Synonym
- NSC 6532 Synonym
- 2-Methyl-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.04 g/mol | CAS Common Chemistry |
| 171.03699999999998 g/mol | RDKit | |
| 171.037 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.432 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 181.7 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSSXJPIWXQTSIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.8 °C | CAS Common Chemistry |
| Name | 2-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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40
20
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 = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br.
