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Molecule
3-Bromo-2-Methylaniline
CAS: 55289-36-6 · C7H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55289-36-6
- Molecular Formula
- C7H8BrN
- Molecular Mass
- 186.05 g/mol
Identifiers
CAS Registry Number
55289-36-6
SMILES
Cc1c(N)cccc1Br
InChI Key
IILVSKMKMOJHMA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 3-Bromo-2-Methylaniline Systematic Name
- Benzenamine, 3-bromo-2-methyl- Synonym
- 3-Bromo-2-methylbenzenamine Synonym
- 2-Amino-6-bromotoluene Synonym
- 3-Bromo-2-methylaniline Synonym
- (3-Bromo-2-methylphenyl)amine Synonym
- 2-Methyl-3-bromoaniline Synonym
- 1-Bromo-2-methyl-3-aminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.05 g/mol | CAS Common Chemistry |
| 186.05199999999996 g/mol | RDKit | |
| 186.052 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(N)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IILVSKMKMOJHMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-methylaniline | 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 | 2.3397200000000007 | 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 | 130 °C @ 16 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
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MW = 186.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrN.
