CAS No.51618-30-5,6-Bromo-2-mercaptobenzothiazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51618-30-5
Name:	6-Bromo-2-mercaptobenzothiazole
Article Data:	18

Formula:	C₇H₄BrNS₂
Molecular Weight:	246.151
Synonyms:	2-Mercapto-6-bromobenzothiazole;6-Bromo-2-mercaptobenzothiazole;
Density:	1.93 g/cm³
Melting Point:	260-263 °C
Boiling Point:	359.7 °C at 760 mmHg
Flash Point:	171.3 °C
Appearance:	powder
PSA:	79.93000
LogP:	3.34750

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Specification

The 6-Bromo-2-mercaptobenzothiazole is an organic compound with the formula C₇H₄BrNS₂. The systematic name of this chemical is 6-bromo-1,3-benzothiazole-2(3H)-thione. With the CAS registry number 51618-30-5, it is also named as 2-Mercapto-6-bromobenzothiazole. The product's categories are Heterocycles; Heterocyclic Compound; API Intermediates. In addition, the molecular weight is 246.15.

The other characteristics of 6-Bromo-2-mercaptobenzothiazole can be summarized as: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 145.49; (6)ACD/BCF (pH 7.4): 142.99; (7)ACD/KOC (pH 5.5): 1229.51; (8)ACD/KOC (pH 7.4): 1208.43; (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: 1.827; (14)Molar Refractivity: 55.83 cm³; (15)Molar Volume: 127.3 cm³; (16)Polarizability: 22.13×10^-24 cm³; (17)Surface Tension: 88.5 dyne/cm; (18)Density: 1.93 g/cm³; (19)Flash Point: 171.3 °C; (20)Enthalpy of Vaporization: 60.53 kJ/mol; (21)Boiling Point: 359.7 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc2ccc1c(SC(=S)N1)c2
2. InChI:InChI=1/C7H4BrNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
3. InChIKey:KNFZKHAWHVYFFI-UHFFFAOYAF
4. Std. InChI:InChI=1S/C7H4BrNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
5. Std. InChIKey:KNFZKHAWHVYFFI-UHFFFAOYSA-N