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CAS No.: | 199475-45-1 |
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Name: | 5-Bromo-2(3H)-benzothiazolone |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C7H4BrNOS |
Molecular Weight: | 230.085 |
Synonyms: | 5-BROMO-2(3H)-BENZOTHIAZOLONE;5-BroMobenzo[d]thiazol-2(3H)-one |
Density: | 1.815 g/cm3 |
PSA: | 61.10000 |
LogP: | 2.35210 |
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The 5-Bromo-2(3H)-benzothiazolone, with the CAS registry number of 199475-45-1, is also known as 5-Bromo-2,3-dihydro-1,3-benzothiazol-2-one. This chemical's molecular formula is C7H4BrNOS. What's more, its systematic name is 5-Bromo-1,3-benzothiazol-2(3H)-one.
Physical properties about the 5-Bromo-2(3H)-benzothiazolone are: (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): 105.84; (6)ACD/BCF (pH 7.4): 105.15; (7)ACD/KOC (pH 5.5): 979.17; (8)ACD/KOC (pH 7.4): 972.73; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.691; (14)Molar Refractivity: 48.53 cm3; (15)Molar Volume: 126.7 cm3; (16)Surface Tension: 57.7 dyne/cm; (17)Density: 1.815 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cc1c(SC(=O)N1)cc2
(2) InChI: InChI=1/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(3) InChIKey: BNWQDLHPYANRAV-UHFFFAOYAA