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Molecule
C Amine
CAS: 88-53-9 · C7H8ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-53-9
- Molecular Formula
- C7H8ClNO3S
- Molecular Mass
- 221.67 g/mol
Identifiers
CAS Registry Number
88-53-9
SMILES
Cc1cc(N)c(S(=O)(=O)O)cc1Cl
InChI Key
VYZCFAPUHSSYCC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
Names and Synonyms
- C Amine Common Name
- Benzenesulfonic acid, 2-amino-5-chloro-4-methyl- Synonym
- p-Toluenesulfonic acid, 2-amino-5-chloro- Synonym
- 2-Amino-5-chloro-4-methylbenzenesulfonic acid Synonym
- o-Chloro-m-toluidine-p-sulfonic acid Synonym
- 2-Chloro-5-toluidine-4-sulfonic acid Synonym
- Lake Red C Amine Synonym
- 2-Amino-5-chloro-p-toluenesulfonic acid Synonym
- Red Lake C Amine Synonym
- 2-Amino-4-methyl-5-chlorobenzenesulfonic acid Synonym
- 5-Amino-2-chlorotoluene-4-sulfonic acid Synonym
- 2-Chloro-5-aminotoluene-4-sulfonic acid Synonym
- C Amine Synonym
- 1-Amino-4-chloro-5-methylbenzene-2-sulfonic acid Synonym
- 3-Amino-6-chlorotoluene-4-sulfonic acid Synonym
- 4B Acid Synonym
- CLT acid Synonym
- 2-Amino-5-chloro-4-methylbenzensulfonic acid Synonym
- 2-Amino-5-chloro-4-methylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.67 g/mol | CAS Common Chemistry |
| 221.66500000000002 g/mol | RDKit | |
| 221.665 g/mol | RDKit | |
| 221.655 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(Cl)=C(C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VYZCFAPUHSSYCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C Amine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.4773200000000002 | RDKit |
| 1.4773 | RDKit | |
| 1.6 | chempirical lib | |
| Molar Refractivity | 50.41600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 220.991341796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 221.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO3S.
