6-Chloro-2-mercaptobenzothiazole supplier

Name
6-Chloro-2-mercaptobenzothiazole
EINECS 257-321-6
CAS No. 51618-29-2
Article Data26
CAS DataBase
Density 1.542 g/cm³
Solubility
Melting Point
Formula C₇H₄ClNS₂
Boiling Point 318.689 °C at 760 mmHg
Molecular Weight 201.7
Flash Point 146.538 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzothiazole,6-chloro-2-mercapto- (5CI);NSC 503425;
PSA 79.93000
LogP 3.23840

6-Chloro-2-mercaptobenzothiazole Specification

The 6-Chloro-2-mercaptobenzothiazole is an organic compound with the formula C₇H₄ClNS₂. The IUPAC name of this chemical is 6-chloro-3H-1,3-benzothiazole-2-thione. With the CAS registry number 51618-29-2 and EINECS 257-321-6, it is also named as 6-Chloro-1,3-benzothiazole-2(3H)-thione. The product's categories are Benzothiazole; Heterocycles; Heterocyclic Compound. In addition, the molecular weight is 201.70.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 106.8; (6)ACD/BCF (pH 7.4): 104.63; (7)ACD/KOC (pH 5.5): 985.42; (8)ACD/KOC (pH 7.4): 965.43; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 60.63 Å²; (13)Index of Refraction: 1.785; (14)Molar Refractivity: 52.93 cm³; (15)Molar Volume: 125.4 cm³; (16)Polarizability: 20.98×10^-24 cm³; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 160.5 °C; (20)Enthalpy of Vaporization: 58.55 kJ/mol; (21)Boiling Point: 341.8 °C at 760 mmHg; (22)Vapour Pressure: 7.86E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc2ccc1c(SC(=S)N1)c2
2. InChI:InChI=1/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
3. InChIKey:CLHLOHAQAADLRA-UHFFFAOYAK
4. Std. InChI:InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
5. Std. InChIKey:CLHLOHAQAADLRA-UHFFFAOYSA-N

Product Name

6-Chloro-2-mercaptobenzothiazole

6-Chloro-2-mercaptobenzothiazole Specification

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