2,5-dichloro-4-methyl-1,3-benzothiazole

• ChemBase ID: 113811
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: n1c2c(c(ccc2sc1Cl)Cl)C
• Canonical SMILES: Clc1nc2c(s1)ccc(c2C)Cl
• InChI: InChI=1S/C8H5Cl2NS/c1-4-5(9)2-3-6-7(4)11-8(10)12-6/h2-3H,1H3
• InChIKey: LEGBUWXKYQBBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2,5-dichloro-4-methyl-1,3-benzothiazole
• Synonyms: 2,5-Dichloro-4-methyl-1,3-benzothiazole

Database IDs

• CAS Number: 887204-62-8
• MDL Number: MFCD04971825
• PubChem SID: 162098941
• PubChem CID: 2049874

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: 21.255278 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+%