2,4,6-trichloro-1,3-benzothiazole

• ChemBase ID: 113809
• Molecular Formular: C7H2Cl3NS
• Molecular Mass: 238.52148
• Monoisotopic Mass: 236.89735311
• SMILES: n1c2c(sc1Cl)cc(cc2Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H2Cl3NS/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H
• InChIKey: VTCQHPHTMWSXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,4,6-trichloro-1,3-benzothiazole
• Synonyms: 2,4,6-Trichloro-benzothiazole

Database IDs

• CAS Number: 25745-12-4
• MDL Number: MFCD00043998
• PubChem SID: 162098923
• PubChem CID: 1810397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.235575
• LogD (pH = 7.4): 4.2355757
• Log P: 4.2355757
• Molar Refractivity: 51.7642 cm^3
• Polarizability: 21.460482 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.169

Product Information

• Purity: 95+%