2,5,6-trichloro-1,3-benzothiazole

• ChemBase ID: 804954
• Molecular Formular: C7H2Cl3NS
• Molecular Mass: 238.52148
• Monoisotopic Mass: 236.89735311
• SMILES: c12sc(nc1cc(c(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1sc2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C7H2Cl3NS/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H
• InChIKey: WNVSIKFDDOOWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,5,6-trichloro-1,3-benzothiazole
• Synonyms: 2,5,6-TRICHLOROBENZOTHIAZOLE

Database IDs

• CAS Number: 120258-61-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.235574
• LogD (pH = 7.4): 4.235575
• Log P: 4.2355757
• Molar Refractivity: 51.7642 cm^3
• Polarizability: 21.463701 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%