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Molecule
2-Bromo-3-Methylbenzenamine
CAS: 54879-20-8 · C7H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54879-20-8
- Molecular Formula
- C7H8BrN
- Molecular Mass
- 186.05 g/mol
Identifiers
CAS Registry Number
54879-20-8
SMILES
Cc1cccc(N)c1Br
InChI Key
VJNUZLYTGSGDHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
Names and Synonyms
- 2-Bromo-3-Methylbenzenamine Systematic Name
- Benzenamine, 2-bromo-3-methyl- Synonym
- 2-Bromo-3-methylbenzenamine Synonym
- 2-Bromo-m-toluidine Synonym
- 2-Bromo-3-methylaniline Synonym
- 2-Bromo-3-methylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.05 g/mol | CAS Common Chemistry |
| 186.05200000000002 g/mol | RDKit | |
| 186.052 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(N)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJNUZLYTGSGDHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3397200000000002 | RDKit |
| 2.3397 | RDKit | |
| Molar Refractivity | 43.29140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 184.984011356 g/mol | RDKit |
| Boiling Point | 145-148 °C @ 45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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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MW = 186.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrN.
