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

• ChemBase ID: 262965
• Molecular Formular: C9H5ClF3NS
• Molecular Mass: 251.6559096
• Monoisotopic Mass: 250.97833251
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CCl
• Canonical SMILES: ClCc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NS/c10-4-8-14-6-3-5(9(11,12)13)1-2-7(6)15-8/h1-3H,4H2
• InChIKey: VMVSSVCXGNALAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11040746
• PubChem SID: 164318875
• PubChem CID: 14204205

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6516976
• LogD (pH = 7.4): 3.6517284
• Log P: 3.6517289
• Molar Refractivity: 52.2963 cm^3
• Polarizability: 20.49198 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%