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3-Bromo-N,N-Dimethylaniline
CAS: 16518-62-0 | C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16518-62-0
Molecular Formula:
C8H10BrN
Molecular Mass:
200.08 g/mol
Names and Synonyms:
3-Bromo-N,N-Dimethylaniline
Benzenamine, 3-bromo-N,N-dimethyl-
Aniline, m-bromo-N,N-dimethyl-
3-Bromo-N,N-dimethylbenzenamine
N,N-Dimethyl-3-bromoaniline
3-Bromo-N,N-dimethylaniline
m-Bromo-N,N-dimethylaniline
(3-Bromophenyl)dimethylamine
N-(3-Bromophenyl)dimethylamine
3-(N,N-Dimethylamino)-1-bromobenzene
1-Bromo-3-dimethylaminobenzene
Identifiers:
SMILES:
CN(C)c1cccc(Br)c1
InChI:
InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
Key Properties
Boiling Point
100-104 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
11 °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 | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999995 g/mol | RDKit | |
| 198.99966142 g/mol | RDKit | |
| Boiling Point | 100-104 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.5151000000000003 | RDKit |
| Molar Refractivity | 48.46900000000002 | RDKit |
