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4-Chloro-3-(Chlorosulfonyl)Benzoic Acid
CAS: 2494-79-3 | C7H4Cl2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2494-79-3
Molecular Formula:
C7H4Cl2O4S
Molecular Mass:
255.08 g/mol
Names and Synonyms:
4-Chloro-3-(Chlorosulfonyl)Benzoic Acid
Benzoic acid, 4-chloro-3-(chlorosulfonyl)-
4-Chloro-3-(chlorosulfonyl)benzoic acid
3-(Chlorosulfonyl)-4-chlorobenzoic acid
3-Carboxy-6-chlorobenzenesulfonyl chloride
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
Key Properties
Boiling Point
60-80 °C
CAS Common Chemistry
Melting Point
170-172 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.08 g/mol | CAS Common Chemistry |
| 255.07799999999997 g/mol | RDKit | |
| 253.920734968 g/mol | RDKit | |
| Boiling Point | 60-80 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LYBQQYNSZYSUMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-(chlorosulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 1.9657 | RDKit |
| Molar Refractivity | 51.45010000000001 | RDKit |
