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Molecule
1,4-Benzenediamine, N1-Phenyl-, Sulfate (2:1)
CAS: 4698-29-7 · C12H14N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4698-29-7
- Molecular Formula
- C12H14N2O4S
- Molecular Mass
- 282.32 g/mol
Identifiers
CAS Registry Number
4698-29-7
SMILES
Nc1ccc(Nc2ccccc2)cc1.O=S(=O)(O)O
InChI Key
UVVQMPVXSOIGRJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4)
Names and Synonyms
- 1,4-Benzenediamine, N1-Phenyl-, Sulfate (2:1) Systematic Name
- 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1) Synonym
- 1,4-Benzenediamine, N-phenyl-, sulfate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.32 g/mol | CAS Common Chemistry |
| 282.321 g/mol | RDKit | |
| 282.314 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UVVQMPVXSOIGRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.65 Ų | RDKit |
| LogP | 2.3596 | RDKit |
| Molar Refractivity | 74.75650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.067427928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 282.32 g/mol. Edit any field — others recompute live.
