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Molecule
1,4-Benzenediamine, 2-Chloro-, Sulfate (1:?)
CAS: 6219-71-2 · C6H9ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6219-71-2
- Molecular Formula
- C6H9ClN2O4S
- Molecular Mass
- 240.67 g/mol
Identifiers
CAS Registry Number
6219-71-2
SMILES
Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChI Key
GQFGHCRXPLROOF-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Names and Synonyms
- 1,4-Benzenediamine, 2-Chloro-, Sulfate (1:?) Synonym
- 1,4-Benzenediamine, 2-chloro-, sulfate (1:?) Synonym
- p-Phenylenediamine, 2-chloro-, sulfate Synonym
- 1,4-Benzenediamine, 2-chloro-, sulfate Synonym
- C.I. 76066 Synonym
- C.I. Oxidation Base 13A Synonym
- Fourrine 81 Synonym
- Fourrine SO Synonym
- Renal Brown SO Synonym
- Renal SO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.67 g/mol | CAS Common Chemistry |
| 240.66800000000003 g/mol | RDKit | |
| 240.668 g/mol | RDKit | |
| 240.658 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.ClC1=CC(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GQFGHCRXPLROOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, 2-chloro-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.64000000000001 Ų | RDKit |
| 126.64 Ų | RDKit | |
| LogP | 0.8516000000000001 | RDKit |
| 0.8516 | RDKit | |
| 0.81 | chempirical lib | |
| Molar Refractivity | 54.4542 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.997155448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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 = 240.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClN2O4S.
