2,4,7-trichloro-1,3-benzothiazole

• ChemBase ID: 113810
• Molecular Formular: C7H2Cl3NS
• Molecular Mass: 238.52148
• Monoisotopic Mass: 236.89735311
• SMILES: c12c(sc(n1)Cl)c(ccc2Cl)Cl
• Canonical SMILES: Clc1nc2c(s1)c(Cl)ccc2Cl
• InChI: InChI=1S/C7H2Cl3NS/c8-3-1-2-4(9)6-5(3)11-7(10)12-6/h1-2H
• InChIKey: SRXNPRKIHOXFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,4,7-trichloro-1,3-benzothiazole
• Synonyms: 2,4,7-trichloro-1,3-benzothiazole

Database IDs

• CAS Number: 898747-91-6
• MDL Number: MFCD04971824
• PubChem SID: 162098892
• PubChem CID: 2049873

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: 21.476686 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.093

Product Information

• Purity: 95+%