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4-Bromo-N,N-Dimethylbenzenesulfonamide
CAS: 707-60-8 | C8H10BrNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-60-8
Molecular Formula:
C8H10BrNO2S
Molecular Mass:
264.14 g/mol
Names and Synonyms:
4-Bromo-N,N-Dimethylbenzenesulfonamide
Benzenesulfonamide, 4-bromo-N,N-dimethyl-
Benzenesulfonamide, p-bromo-N,N-dimethyl-
4-Bromo-N,N-dimethylbenzenesulfonamide
p-Bromo-N,N-dimethylbenzenesulfonamide
N,N-Dimethyl-4-bromobenzenesulfonamide
NSC 406130
Identifiers:
SMILES:
CN(C)S(=O)(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3
Key Properties
Melting Point
85-108 °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 | 264.14 g/mol | CAS Common Chemistry |
| 264.144 g/mol | RDKit | |
| 262.96156166000003 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(Br)C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQAUNPZZVCXYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-108 °C | CAS Common Chemistry |
| Name | 4-Bromo-N,N-dimethylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.6994000000000005 | RDKit |
| Molar Refractivity | 55.01480000000003 | RDKit |
