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Basic Information
CAS No.: 2255-80-3
Name: 4-BROMO-7-METHYL-BENZO[1,2,5]THIADIAZOLE
Molecular Structure:
Molecular Structure of 2255-80-3 (4-BROMO-7-METHYL-BENZO[1,2,5]THIADIAZOLE)
Formula: C7H5BrN2S
Molecular Weight: 229.1
Synonyms: 7-Bromo-4-methyl-2,1,3-benzothiadiazole;2,1,3-Benzothiadiazole, 4-bromo-7-methyl-;
Density: 1.736 g/cm3
Melting Point: 139.3-140.3 °C
Boiling Point: 292.746 °C at 760 mmHg
Flash Point: 130.848 °C
PSA: 54.02000
LogP: 2.76220
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Specification

4-Bromo-7-methyl-2,1,3-benzothiadiazole is an organic compound with the formula C7H5BrN2S, and its systematic name is the same with the product name. With the CAS registry number 2255-80-3, it is also named as 7-Bromo-4-methyl-2,1,3-benzothiadiazole. In addition, the molecular weight is 229.10.

Physical properties of 4-Bromo-7-methyl-2,1,3-benzothiadiazole are: (1)ACD/LogP: 3.212; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 3.21; (5)ACD/BCF (pH 5.5): 162.54; (6)ACD/BCF (pH 7.4): 162.54; (7)ACD/KOC (pH 5.5): 1331.11; (8)ACD/KOC (pH 7.4): 1331.11; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 51.177 cm3; (15)Molar Volume: 131.936 cm3; (16)Polarizability: 20.288×10-24cm3; (17)Surface Tension: 62.32 dyne/cm; (18)Density: 1.736 g/cm3; (19)Flash Point: 130.848 °C; (20)Enthalpy of Vaporization: 51.095 kJ/mol; (21)Boiling Point: 292.746 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(c2nsnc12)C
(2)Std. InChI: InChI=1S/C7H5BrN2S/c1-4-2-3-5(8)7-6(4)9-11-10-7/h2-3H,1H3
(3)Std. InChIKey: MZFRKYXVQYNOFA-UHFFFAOYSA-N