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Molecule
Benzenamine, Sulfate (2:1)
CAS: 542-16-5 · C6H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-16-5
- Molecular Formula
- C6H9NO4S
- Molecular Mass
- 191.21 g/mol
Identifiers
CAS Registry Number
542-16-5
SMILES
Nc1ccccc1.O=S(=O)(O)O
InChI Key
NTOLGSSKLPLTDW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N.H2O4S/c7-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,7H2;(H2,1,2,3,4)
Names and Synonyms
- Benzenamine, Sulfate (2:1) Systematic Name
- Benzenamine, sulfate (2:1) Synonym
- Aniline, sulfate (2:1) Synonym
- Aniline sulfate Synonym
- Dianilinium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.21 g/mol | CAS Common Chemistry |
| 191.208 g/mol | RDKit | |
| 191.201 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N.H2O4S/c7-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,7H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NTOLGSSKLPLTDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 0.6159999999999998 | RDKit |
| 0.616 | RDKit | |
| 0.6 | chempirical lib | |
| Molar Refractivity | 45.031800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 191.21 g/mol. Edit any field — others recompute live.
