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Isothiazole, 3-bromo-

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  • Name Isothiazole, 3-bromo-
  • EINECS200-258-5
  • CAS No. 55512-82-8
  • Density1.857 g/cm3
  • PSA41.13000
  • LogP1.90560
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC3H2BrNS
  • Boiling Point85.581 °C at 760 mmHg
  • Molecular Weight164.026
  • Flash Point5.56 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 55512-82-8 (Isothiazole, 3-bromo-)
  • Hazard SymbolsN/A
  • SynonymsN/A

Isothiazole, 3-bromo- Specification

The Isothiazole, 3-bromo-, with the CAS registry number 55512-82-8, has the systematic name of 3-bromoisothiazole. It is also called 3-bromo-1,2-thiazol. It is kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C3H2BrNS.

The characteristics of Isothiazole, 3-bromo- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.895; (4)ACD/LogD (pH 7.4): 1.895; (5)ACD/BCF (pH 5.5): 16.237; (6)ACD/BCF (pH 7.4): 16.237; (7)ACD/KOC (pH 5.5): 255.916; (8)ACD/KOC (pH 7.4): 255.916; (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: 1.605; (14)Molar Refractivity: 30.419 cm3; (15)Molar Volume: 88.321 cm3; (16)olarizability: 12.059×10-24cm3; (17)Surface Tension: 50.186 dyne/cm; (18)Density: 1.857 g/cm3; (19)Flash Point: 5.56 °C; (20)Enthalpy of Vaporization: 31.24 kJ/mol; (21)Boiling Point: 85.581 °C at 760 mmHg; (22)Vapour Pressure: 77.191 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1csnc1Br
(2)InChI: InChI=1/C3H2BrNS/c4-3-1-2-6-5-3/h1-2H
(3)InChIKey: OTNWEAKNUYQUKP-UHFFFAOYAX

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