2,7-dichloro-4-methoxy-1,3-benzothiazole

• ChemBase ID: 115700
• Molecular Formular: C8H5Cl2NOS
• Molecular Mass: 234.1024
• Monoisotopic Mass: 232.94689015
• SMILES: c12c(sc(n1)Cl)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NOS/c1-12-5-3-2-4(9)7-6(5)11-8(10)13-7/h2-3H,1H3
• InChIKey: XZCUZHHYCQCYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-4-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2,7-dichloro-4-methoxy-1,3-benzothiazole
• Synonyms: 2,7-Dichloro-4-methoxy-benzothiazole

Database IDs

• MDL Number: MFCD09743136
• PubChem SID: 162100888
• PubChem CID: 42281644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4738593
• LogD (pH = 7.4): 3.4738595
• Log P: 3.4738595
• Molar Refractivity: 53.4226 cm^3
• Polarizability: 22.06464 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.457

Product Information

• Purity: 95+%