2-chloro-5-fluoro-1,3-benzothiazole

• ChemBase ID: 288553
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: Fc1cc2c(sc(Cl)n2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(s2)Cl
• InChI: InChI=1S/C7H3ClFNS/c8-7-10-5-3-4(9)1-2-6(5)11-7/h1-3H
• InChIKey: IHMBREJYLPBYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5-fluoro-1,3-benzothiazole
• Synonyms: 2-Chloro-5-fluorobenzothiazole

Database IDs

• CAS Number: 154327-27-2
• MDL Number: MFCD09749234
• PubChem SID: 180674084
• PubChem CID: 11240896

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1701858
• LogD (pH = 7.4): 3.170188
• Log P: 3.170188
• Molar Refractivity: 42.371 cm^3
• Polarizability: 17.314539 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%