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

• ChemBase ID: 234872
• Molecular Formular: C14H9Cl2NS
• Molecular Mass: 294.19896
• Monoisotopic Mass: 292.98327565
• SMILES: s1c(nc2c1c(Cl)ccc2)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)c1nc2c(s1)c(Cl)ccc2
• InChI: InChI=1S/C14H9Cl2NS/c15-8-9-4-6-10(7-5-9)14-17-12-3-1-2-11(16)13(12)18-14/h1-7H,8H2
• InChIKey: ILEOBPMTKVNAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole
• IUPAC Traditional name: 7-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole
• Synonyms: 7-chloro-2-[4-(chloromethyl)phenyl]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11535106
• PubChem SID: 164290782
• PubChem CID: 43305593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.329422
• LogD (pH = 7.4): 5.3295274
• Log P: 5.329529
• Molar Refractivity: 86.902 cm^3
• Polarizability: 31.43675 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 5.48

Product Information

• Purity: 95%