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7341-89-1

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Basic Information
CAS No.: 7341-89-1
Name: 4'-chloro-2-mercapto-5-benzothiazolesulphonanilide
Molecular Structure:
Molecular Structure of 7341-89-1 (4'-chloro-2-mercapto-5-benzothiazolesulphonanilide)
Formula: C13H9ClN2O2S3
Molecular Weight: 356.878
Synonyms: 5-Benzothiazolesulfonamide,N-(4-chlorophenyl)-1,3-dihydro-2-thioxo- (9CI);5-Benzothiazolesulfonanilide,4'-chloro-2-mercapto- (7CI,8CI);4'-chloro-2-mercapto-5-benzothiazolesulphonanilide;N-(4-chlorophenyl)-2-thioxo-2,3-dihydro-1,3-benzothiazole-5-sulfonamide;
EINECS: 230-856-2
Density: 1.68 g/cm3
Boiling Point: 556.6 °C at 760 mmHg
Flash Point: 290.4 °C
PSA: 134.48000
LogP: 5.19300
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    4'-CHLORO-2-MERCAPTO-5-BENZO[D]THIAZOLESULFONANILIDEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 5-Benzothiazolesulfonamide,N-(4-chlorophenyl)-2,3-dihydro-2-thioxo-, with the CAS registry number 7341-89-1, is also known as 4'-Chloro-2-mercapto-5-benzothiazolesulphonanilide. Its EINECS number is 230-856-2. This chemical's molecular formula is C13H9ClN2O2S3 and molecular weight is 356.87. What's more, its systematic name is N-(4-chlorophenyl)-2-thioxo-2,3-dihydro-1,3-benzothiazole-5-sulfonamide.

Physical properties of 5-Benzothiazolesulfonamide,N-(4-chlorophenyl)-2,3-dihydro-2-thioxo- are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 468.16; (6)ACD/BCF (pH 7.4): 300.85; (7)ACD/KOC (pH 5.5): 2832.79; (8)ACD/KOC (pH 7.4): 1820.42; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 106.39 Å2; (13)Index of Refraction: 1.792; (14)Molar Refractivity: 90.11 cm3; (15)Molar Volume: 212.2 cm3; (16)Polarizability: 35.72×10-24 cm3; (17)Surface Tension: 91.7 dyne/cm; (18)Density: 1.68 g/cm3; (19)Flash Point: 290.4 °C; (20)Enthalpy of Vaporization: 83.82 kJ/mol; (21)Boiling Point: 556.6 °C at 760 mmHg; (22)Vapour Pressure: 2E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c3cc2c(SC(=S)N2)cc3
(2)InChI: InChI=1/C13H9ClN2O2S3/c14-8-1-3-9(4-2-8)16-21(17,18)10-5-6-12-11(7-10)15-13(19)20-12/h1-7,16H,(H,15,19)
(3)InChIKey: ATOUOYOWYYYGBS-UHFFFAOYAJ