5-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole

• ChemBase ID: 236768
• Molecular Formular: C14H9Cl2NS
• Molecular Mass: 294.19896
• Monoisotopic Mass: 292.98327565
• SMILES: n1c(sc2c1cc(cc2)Cl)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)c1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C14H9Cl2NS/c15-8-9-1-3-10(4-2-9)14-17-12-7-11(16)5-6-13(12)18-14/h1-7H,8H2
• InChIKey: CRORNCCSKFCPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole
• Synonyms: 5-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11534816
• PubChem SID: 164292678
• PubChem CID: 43303353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3294415
• LogD (pH = 7.4): 5.329528
• Log P: 5.329529
• Molar Refractivity: 86.902 cm^3
• Polarizability: 31.414492 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 5.48

Product Information

• Purity: 95%