5-fluoro-1,3-benzothiazole

• ChemBase ID: 810690
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: c12scnc1cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4FNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: ANEKYSBZODRVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 5-fluoro-1,3-benzothiazole
• Synonyms: 5-FLUOROBENZOTHIAZOLE

Database IDs

• CAS Number: 1644-85-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2560077
• LogD (pH = 7.4): 2.2561717
• Log P: 2.2561736
• Molar Refractivity: 37.3451 cm^3
• Polarizability: 15.2776785 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%