4-(chloromethyl)-2-(2-phenylethyl)-1,3-thiazole

• ChemBase ID: 235206
• Molecular Formular: C12H12ClNS
• Molecular Mass: 237.74838
• Monoisotopic Mass: 237.03789807
• SMILES: n1c(scc1CCl)CCc1ccccc1
• Canonical SMILES: ClCc1csc(n1)CCc1ccccc1
• InChI: InChI=1S/C12H12ClNS/c13-8-11-9-15-12(14-11)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2
• InChIKey: LHDRXQUIVHNOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(2-phenylethyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(2-phenylethyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(2-phenylethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD14654395
• PubChem SID: 164291116
• PubChem CID: 61385637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7019968
• LogD (pH = 7.4): 3.7027166
• Log P: 3.702726
• Molar Refractivity: 64.3747 cm^3
• Polarizability: 24.878801 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%