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Molecule
3-Bromo-5-Methylbenzenamine
CAS: 74586-53-1 · C7H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74586-53-1
- Molecular Formula
- C7H8BrN
- Molecular Mass
- 186.05 g/mol
Identifiers
CAS Registry Number
74586-53-1
SMILES
Cc1cc(N)cc(Br)c1
InChI Key
YIZRPAWCIFTHNA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
Names and Synonyms
- 3-Bromo-5-Methylbenzenamine Systematic Name
- Benzenamine, 3-bromo-5-methyl- Synonym
- 3-Bromo-5-methylbenzenamine Synonym
- 3-Bromo-5-methylaniline Synonym
- (3-Bromo-5-methylphenyl)amine 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=C(N)C=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIZRPAWCIFTHNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-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 | 2.33972 | 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 | 150-151 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
