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| CAS No.: | 2494-79-3 |
|---|---|
| Name: | 4-CHLORO-3-CHLOROSULFONYLBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C7H4Cl2O4S |
| Molecular Weight: | 255.078 |
| Synonyms: | 3-(Chlorosulfonyl)-4-chlorobenzoicacid;3-Carboxy-6-chlorobenzenesulfonyl chloride;4-Chloro-3-(chlorosulfonyl)benzoic acid; |
| EINECS: | 219-667-6 |
| Density: | 1.694 g/cm3 |
| Melting Point: | 170-172 °C |
| Boiling Point: | 432.4 °C at 760 mmHg |
| Flash Point: | 215.3 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-39 |
| PSA: | 79.82000 |
| LogP: | 3.04650 |
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Specification
The CAS registry number of Benzoic acid,4-chloro-3-(chlorosulfonyl)- is 2494-79-3. Its EINECS registry number is 219-667-6. The IUPAC name is 4-chloro-3-chlorosulfonylbenzoic acid. In addition, the molecular formula is C7H4Cl2O4S and the molecular weight is 255.08. What's more, it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.58 ; (2)ACD/LogD (pH 5.5): -0.01; (3)ACD/LogD (pH 7.4): -0.56; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.55; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 68.82 Å2; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 51.5 cm3; (14)Molar Volume: 150.5 cm3; (15)Polarizability: 20.41 ×10-24cm3; (16)Surface Tension: 60.4 dyne/cm; (17)Density: 1.694 g/cm3; (18)Flash Point: 215.3 °C; (19)Enthalpy of Vaporization: 72.54 kJ/mol; (20)Boiling Point: 432.4 °C at 760 mmHg; (21)Vapour Pressure: 3.03E-08 mmHg at 25°C.
Preparation of Benzoic acid,4-chloro-3-(chlorosulfonyl)-: it can be prepared by 4-chloro-benzoic acid. This reaction will need reagent chlorosulfonic acid. The reaction time is 2 hours at reaction temperature of 140 °C. The yield is about 86%.
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Uses of Benzoic acid,4-chloro-3-(chlorosulfonyl)-: it can be used to get 4-chloro-3-chlorosulfonyl-benzoyl chloride. This reaction will need reagent SOCl2 and solvent benzene. The reaction time is 8 hours by heating. The yield is about 94%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cl)(=O)c1cc(ccc1Cl)C(=O)O
(2)InChI: InChI=1/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
(3)InChIKey: LYBQQYNSZYSUMT-UHFFFAOYAS