2-chloro-4,6-difluoro-1,3-benzothiazole

• ChemBase ID: 67092
• Molecular Formular: C7H2ClF2NS
• Molecular Mass: 205.6122864
• Monoisotopic Mass: 204.95645419
• SMILES: s1c(nc2c1cc(cc2F)F)Cl
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H2ClF2NS/c8-7-11-6-4(10)1-3(9)2-5(6)12-7/h1-2H
• InChIKey: LZXONCQHRWRSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-difluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4,6-difluoro-1,3-benzothiazole
• Synonyms: 2-Chloro-4,6-difluorobenzothiazole; 2-Chloro-4,6-difluoro-1,3-benzothiazole

Database IDs

• CAS Number: 252681-57-5
• MDL Number: MFCD04971835
• PubChem SID: 162032828
• PubChem CID: 2049883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3128898
• LogD (pH = 7.4): 3.31289
• Log P: 3.31289
• Molar Refractivity: 42.5874 cm^3
• Polarizability: 17.110779 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.291

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%