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

• ChemBase ID: 113813
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: c12c(nc(s1)Cl)c(ccc2Cl)C
• Canonical SMILES: Clc1sc2c(n1)c(C)ccc2Cl
• InChI: InChI=1S/C8H5Cl2NS/c1-4-2-3-5(9)7-6(4)11-8(10)12-7/h2-3H,1H3
• InChIKey: BUYSZGJSZGEBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80945-85-3
• MDL Number: MFCD04971827
• PubChem SID: 162099359
• PubChem CID: 2049876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1449494
• LogD (pH = 7.4): 4.1449523
• Log P: 4.1449523
• Molar Refractivity: 52.0006 cm^3
• Polarizability: 21.27484 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.799

Product Information

• Purity: 95+%