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3-Pyridinesulfonicacid, 2-bromo-

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  • Name 3-Pyridinesulfonicacid, 2-bromo-
  • EINECSN/A
  • CAS No. 111454-61-6
  • Density1.957 g/cm3
  • PSAN/A
  • LogPN/A
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC5H4BrNO3S
  • Boiling PointN/A
  • Molecular Weight238.06
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 111454-61-6 (3-Pyridinesulfonicacid, 2-bromo-)
  • Hazard SymbolsN/A
  • SynonymsN/A

3-Pyridinesulfonicacid, 2-bromo- Specification

The 3-Pyridinesulfonicacid, 2-bromo-, with the CAS registry number 111454-61-6, is also known as Methyl 5-bromopyridine-3-sulfonic acid amide. This chemical's molecular formula is C5H4BrNO3S and molecular weight is 238.06. What's more, its systematic name is 2-Bromopyridine-3-sulfonic acid.

Physical properties about 3-Pyridinesulfonicacid, 2-bromo-: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.96; (4)ACD/LogD (pH 7.4): -3.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.64 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 42.62 cm3; (15)Molar Volume: 121.6 cm3; (16)Surface Tension: 66.1 dyne/cm; (17)Density: 1.957 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c1cccnc1Br
(2) InChI: InChI=1/C5H4BrNO3S/c6-5-4(11(8,9)10)2-1-3-7-5/h1-3H,(H,8,9,10)
(3) InChIKey: DZFSXWCQODHIDS-UHFFFAOYAA

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