5-chloro-2-(chloromethyl)-1,3-benzothiazole

• ChemBase ID: 274107
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: n1c(sc2c1cc(cc2)Cl)CCl
• Canonical SMILES: ClCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
• InChIKey: LNZBRKLHATUCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-1,3-benzothiazole
• Synonyms: 5-chloro-2-(chloromethyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11217324
• PubChem SID: 164330017
• PubChem CID: 10798839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3778944
• LogD (pH = 7.4): 3.3779247
• Log P: 3.377925
• Molar Refractivity: 51.1274 cm^3
• Polarizability: 21.1716 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%