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4-Bromo-N,N-Diethylbenzenamine
CAS: 2052-06-4 | C10H14BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2052-06-4
Molecular Formula:
C10H14BrN
Molecular Mass:
228.13 g/mol
Names and Synonyms:
4-Bromo-N,N-Diethylbenzenamine
Benzenamine, 4-bromo-N,N-diethyl-
Aniline, p-bromo-N,N-diethyl-
4-Bromo-N,N-diethylbenzenamine
4-Bromo-N,N-diethylaniline
p-Bromo-N,N-diethylaniline
N,N-Diethyl-4-bromoaniline
4-(Diethylamino)bromobenzene
NSC 8071
N-(4-Bromophenyl)diethylamine
N,N-Diethyl-p-bromoaniline
Identifiers:
SMILES:
CCN(CC)c1ccc(Br)cc1
InChI:
InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
38 °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 | 228.13 g/mol | CAS Common Chemistry |
| 228.13299999999998 g/mol | RDKit | |
| 227.030961548 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGYMZFJVHHKJQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 4-Bromo-N,N-diethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 3.295300000000002 | RDKit |
| Molar Refractivity | 57.70300000000003 | RDKit |
