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

• ChemBase ID: 234829
• Molecular Formular: C15H12ClNS
• Molecular Mass: 273.78048
• Monoisotopic Mass: 273.03789807
• SMILES: n1c(sc2c1cc(cc2)C)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)c1nc2c(s1)ccc(c2)C
• InChI: InChI=1S/C15H12ClNS/c1-10-2-7-14-13(8-10)17-15(18-14)12-5-3-11(9-16)4-6-12/h2-8H,9H2,1H3
• InChIKey: YAPJKMGSXVDYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11534882
• PubChem SID: 164290739
• PubChem CID: 43303901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.238523
• LogD (pH = 7.4): 5.2389007
• Log P: 5.2389054
• Molar Refractivity: 87.1384 cm^3
• Polarizability: 31.340569 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 5.239

Product Information

• Purity: 95%