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4-Bromo-3-Methylaniline
CAS: 6933-10-4 | C7H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6933-10-4
Molecular Formula:
C7H8BrN
Molecular Mass:
186.05 g/mol
Names and Synonyms:
4-Bromo-3-Methylaniline
Benzenamine, 4-bromo-3-methyl-
m-Toluidine, 4-bromo-
4-Bromo-3-methylbenzenamine
5-Amino-2-bromotoluene
4-Bromo-m-toluidine
4-Bromo-3-methylaniline
3-Methyl-4-bromoaniline
Identifiers:
SMILES:
Cc1cc(N)ccc1Br
InChI:
InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
81 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.05 g/mol | CAS Common Chemistry |
| 186.052 g/mol | RDKit | |
| 184.984011356 g/mol | RDKit | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MMEGELSFOYDPQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-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 | 2.33972 | RDKit |
| Molar Refractivity | 43.29140000000001 | RDKit |
