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Molecule
3-Bromo-N,N-Dimethylaniline
CAS: 16518-62-0 · C8H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16518-62-0
- Molecular Formula
- C8H10BrN
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
16518-62-0
SMILES
CN(C)c1cccc(Br)c1
InChI Key
USEXQPWLCGBYNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
Names and Synonyms
- 3-Bromo-N,N-Dimethylaniline Systematic Name
- Benzenamine, 3-bromo-N,N-dimethyl- Synonym
- Aniline, m-bromo-N,N-dimethyl- Synonym
- 3-Bromo-N,N-dimethylbenzenamine Synonym
- N,N-Dimethyl-3-bromoaniline Synonym
- 3-Bromo-N,N-dimethylaniline Synonym
- m-Bromo-N,N-dimethylaniline Synonym
- (3-Bromophenyl)dimethylamine Synonym
- N-(3-Bromophenyl)dimethylamine Synonym
- 3-(N,N-Dimethylamino)-1-bromobenzene Synonym
- 1-Bromo-3-dimethylaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999995 g/mol | RDKit | |
| 200.079 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=USEXQPWLCGBYNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | 3-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 |
| Boiling Point | 100-104 °C @ 2 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 = 200.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrN.
