2-chloro-5,7-dimethyl-1,3-benzothiazole

• ChemBase ID: 113817
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: n1c(sc2c1cc(cc2C)C)Cl
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(s2)Cl
• InChI: InChI=1S/C9H8ClNS/c1-5-3-6(2)8-7(4-5)11-9(10)12-8/h3-4H,1-2H3
• InChIKey: UMPCQBBRKCVELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,7-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5,7-dimethyl-1,3-benzothiazole
• Synonyms: 2-Chloro-5,7-dimethyl-1,3-benzothiazole

Database IDs

• CAS Number: 791594-81-5
• MDL Number: MFCD04971831
• PubChem SID: 162098811
• PubChem CID: 2049880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.054308
• LogD (pH = 7.4): 4.0543284
• Log P: 4.054329
• Molar Refractivity: 52.237 cm^3
• Polarizability: 21.127167 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+%