6-fluoro-2-methyl-1,3-benzothiazole

• ChemBase ID: 288292
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: Cc1nc2ccc(F)cc2s1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C8H6FNS/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChIKey: HIMUIMWWDJJAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-fluoro-2-methyl-1,3-benzothiazole
• Synonyms: 6-Fluoro-2-methylbenzo[d]thiazole

Database IDs

• CAS Number: 399-73-5
• MDL Number: MFCD00012319
• PubChem SID: 180673823
• PubChem CID: 15089711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3778105
• LogD (pH = 7.4): 2.3792205
• Log P: 2.3792384
• Molar Refractivity: 41.7858 cm^3
• Polarizability: 17.030596 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%