2-chloro-6-ethoxy-1,3-benzothiazole

• ChemBase ID: 113806
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: n1c(sc2c1ccc(c2)OCC)Cl
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C9H8ClNOS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3
• InChIKey: OJRYLNVGOPEAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-ethoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-ethoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-6-ethoxy-benzothiazole

Database IDs

• CAS Number: 79071-17-3
• MDL Number: MFCD04971821
• PubChem SID: 162098996
• PubChem CID: 350015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.226619
• LogD (pH = 7.4): 3.2266228
• Log P: 3.2266228
• Molar Refractivity: 53.3664 cm^3
• Polarizability: 21.964361 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.247

Product Information

• Purity: 95+%