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441715-01-1

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Basic Information
CAS No.: 441715-01-1
Name: 2-BROMO-5-FLUOROBENZOTHIAZOLE
Article Data: 4
Molecular Structure:
Molecular Structure of 441715-01-1 (2-BROMO-5-FLUOROBENZOTHIAZOLE)
Formula: C7H3BrFNS
Molecular Weight: 232.0728
Synonyms: Benzothiazole, 2-bromo-5-fluoro-;
Density: 1.832 g/cm3
Boiling Point: 298.3 °C at 760 mmHg
Flash Point: 134.2 °C
PSA: 41.13000
LogP: 3.19790
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Specification

The 2-Bromo-5-fluorobenzo[d]thiazole, with the CAS registry number 441715-01-1, is also known as Benzothiazole, 2-bromo-5-fluoro-. This chemical's molecular formula is C7H3BrFNS and molecular weight is 232.0728. What's more, its systematic name is 2-Bromo-5-fluoro-1, 3-benzothiazole.

Physical properties about 2-Bromo-5-fluorobenzo[d]thiazole are: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 338.35; (6)ACD/BCF (pH 7.4): 338.35; (7)ACD/KOC (pH 5.5): 2249.71; (8)ACD/KOC (pH 7.4): 2249.71; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 48.25 cm3; (15)Molar Volume: 126.6 cm3; (16)Polarizability: 19.12×10-24 cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.832 g/cm3; (19)Flash Point: 134.2 °C; (20)Enthalpy of Vaporization: 51.67 kJ/mol; (21)Boiling Point: 298.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00227 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc2nc(Br)sc2cc1
(2) InChI: InChI=1/C7H3BrFNS/c8-7-10-5-3-4(9)1-2-6(5)11-7/h1-3H
(3) InChIKey: CRPBXAYZSUWBMX-UHFFFAOYAU