2-chloro-5,6-dimethyl-1,3-benzothiazole

• ChemBase ID: 113795
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: n1c(sc2c1cc(c(c2)C)C)Cl
• Canonical SMILES: Clc1sc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C9H8ClNS/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3
• InChIKey: XODBBWCMOHPBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5,6-dimethyl-1,3-benzothiazole
• Synonyms: 2-Chloro-5,6-dimethyl-1,3-benzothiazole

Database IDs

• CAS Number: 104076-80-4
• MDL Number: MFCD09743042
• PubChem SID: 162098891
• PubChem CID: 21985841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.05432
• LogD (pH = 7.4): 4.054329
• Log P: 4.054329
• Molar Refractivity: 52.237 cm^3
• Polarizability: 21.125906 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.581

Product Information

• Purity: 95+%