2-chloro-4-methoxy-1,3-benzothiazole

• ChemBase ID: 113801
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(sc2c1c(OC)ccc2)Cl
• Canonical SMILES: COc1cccc2c1nc(s2)Cl
• InChI: InChI=1S/C8H6ClNOS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3
• InChIKey: MCCTXJVKIFYBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-methoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-4-methoxy-benzothiazole

Database IDs

• CAS Number: 3507-27-5
• MDL Number: MFCD04448819
• PubChem SID: 162098809
• PubChem CID: 2049862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8698144
• LogD (pH = 7.4): 2.8698149
• Log P: 2.8698149
• Molar Refractivity: 48.6178 cm^3
• Polarizability: 20.130337 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.867

Product Information

• Purity: 95+%