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Molecule
4-Bromo-N,N-Dimethylbenzenesulfonamide
CAS: 707-60-8 · C8H10BrNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-60-8
- Molecular Formula
- C8H10BrNO2S
- Molecular Mass
- 264.14 g/mol
Identifiers
CAS Registry Number
707-60-8
SMILES
CN(C)S(=O)(=O)c1ccc(Br)cc1
InChI Key
NQAUNPZZVCXYEJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3
Names and Synonyms
- 4-Bromo-N,N-Dimethylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-bromo-N,N-dimethyl- Synonym
- Benzenesulfonamide, p-bromo-N,N-dimethyl- Synonym
- 4-Bromo-N,N-dimethylbenzenesulfonamide Synonym
- p-Bromo-N,N-dimethylbenzenesulfonamide Synonym
- N,N-Dimethyl-4-bromobenzenesulfonamide Synonym
- NSC 406130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.14 g/mol | CAS Common Chemistry |
| 264.144 g/mol | RDKit | |
| 264.137 g/mol | chempirical lib | |
| 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 |
| 1.6994 | RDKit | |
| Molar Refractivity | 55.01480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 262.96156166000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 264.14 g/mol. Edit any field — others recompute live.
