2,6-dichloro-4-fluoro-1,3-benzothiazole

• ChemBase ID: 117571
• Molecular Formular: C7H2Cl2FNS
• Molecular Mass: 222.0668832
• Monoisotopic Mass: 220.92690365
• SMILES: n1c2c(sc1Cl)cc(cc2F)Cl
• Canonical SMILES: Clc1cc(F)c2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H2Cl2FNS/c8-3-1-4(10)6-5(2-3)12-7(9)11-6/h1-2H
• InChIKey: NFYMYLFQADNUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2,6-dichloro-4-fluoro-1,3-benzothiazole
• Synonyms: 2,6-dichloro-4-fluoro-1,3-benzothiazole

Database IDs

• CAS Number: 1177350-78-5
• MDL Number: MFCD09748615
• PubChem SID: 162089861
• PubChem CID: 45496572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7742326
• LogD (pH = 7.4): 3.7742326
• Log P: 3.7742326
• Molar Refractivity: 47.1758 cm^3
• Polarizability: 19.270853 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.73

Product Information

• Purity: 95+%