Product Name

  • Name

    5-(2-Carboxybenzoyl)-2-chlorobenzenesulfonyl chloride

  • EINECS 271-616-7
  • CAS No. 68592-12-1
  • Density 1.57 g/cm3
  • Solubility 1.209mg/L at 25℃
  • Melting Point 178-182 °C
  • Formula C14H8Cl2O5S
  • Boiling Point 584.5 °C at 760 mmHg
  • Molecular Weight 359.187
  • Flash Point 307.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 68592-12-1 (5-(2-Carboxybenzoyl)-2-chlorobenzenesulfonyl chloride)
  • Hazard Symbols
  • Synonyms Benzoicacid, o-[4-chloro-3-(chlorosulfonyl)benzoyl]- (6CI,7CI);2-[4-Chloro-3-(chlorosulfonyl)benzoyl]benzoic acid;
  • PSA 96.89000
  • LogP 4.27750

2-[4-Chloro-3-(chlorosulfonyl)benzoyl]benzoic acid Specification

The IUPAC name of this chemical is 2-(4-chloro-3-chlorosulfonylbenzoyl)benzoic acid. With the CAS registry number 68592-12-1 and EINECS 271-616-7, it is also named as 5-(2-Carboxybenzoyl)-2-chlorobenzenesulfonyl chloride. It is a kind of crystals which is used as intermediate of chlorthalidone. The formula is C14H8Cl2O5S and the molecular weight is 359.18.

The other characteristics of 2-[4-Chloro-3-(chlorosulfonyl)benzoyl]benzoic acid can be summarized as: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 0.68; (3)ACD/LogD (pH 7.4): -0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.09; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 85.89 Å2; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 80.95 cm3; (14)Molar Volume: 228.6 cm3; (15)Polarizability: 32.09x10-24cm3; (16)Surface Tension: 60.2 dyne/cm; (17)Enthalpy of Vaporization: 91.86 kJ/mol; (18)Vapour Pressure: 1.67E-14 mmHg at 25°C.

Preparation of 2-[4-Chloro-3-(chlorosulfonyl)benzoyl]benzoic acid: The condensation of phthalic anhydride with chlorobenzene by means of anhydrous aluminum chloride gives the 2-(parachlorobenzoyl)benzoic acid. And then we can get 2-(3-amino-4-chlorobenzoyl) benzoic acid by the nitration and reduction of mixed acid. The latter can be diazotized by sodium nitrite and replaced by chlorine. Then we can get the product.

People can use the following data to convert to the molecule structure.
1. SMILES: O=S(Cl)(=O)c1cc(ccc1Cl)C(=O)c2ccccc2C(=O)O
2. InChI: InChI=1/C14H8Cl2O5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
3. InChIKey: PYSORILUZXWKON-UHFFFAOYAV
4. Std. InChI: InChI=1S/C14H8Cl2O5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
5. Std. InChIKey: PYSORILUZXWKON-UHFFFAOYSA-N

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