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Molecule
4-Bromo-N′,N′-Dimethylaniline
CAS: 586-77-6 · C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 586-77-6
- Molecular Formula
- C8H10BrN
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
586-77-6
SMILES
CN(C)c1ccc(Br)cc1
InChI Key
XYZWMVYYUIMRIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
Names and Synonyms
- 4-Bromo-N′,N′-Dimethylaniline Systematic Name
- NSC 8056 Synonym
- 4-Bromo-N′,N′-dimethylaniline Synonym
- Benzenamine, 4-bromo-N,N-dimethyl- Synonym
- Aniline, p-bromo-N,N-dimethyl- Synonym
- 4-Bromo-N,N-dimethylbenzenamine Synonym
- 1-Bromo-4-(dimethylamino)benzene Synonym
- 4-Bromo-N,N-dimethylaniline Synonym
- p-Bromo-N,N-dimethylaniline Synonym
- 4-Dimethylaminobromobenzene Synonym
- p-Bromo(dimethylamino)benzene Synonym
- p-Dimethylaminobromobenzene Synonym
- p-(Dimethylamino)phenyl bromide Synonym
- N,N-Dimethyl-p-bromoaniline Synonym
- p-N,N-Dimethylaminobromobenzene Synonym
- N,N-Dimethyl-4-bromoaniline Synonym
- 4-(Dimethylamino)phenyl bromide Synonym
- 4-Dimethylamino-1-bromobenzene Synonym
- (4-Bromophenyl)dimethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999998 g/mol | RDKit | |
| 200.079 g/mol | RDKit | |
| Boiling Point | 264 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYZWMVYYUIMRIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 4-Bromo-N′,N′-dimethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.5151000000000003 | RDKit |
| 2.5151 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 48.46900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.99966142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 200.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrN.
