4-(chloromethyl)-2-(furan-3-yl)-1,3-thiazole

• ChemBase ID: 272115
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1(nc(cs1)CCl)c1cocc1
• Canonical SMILES: ClCc1csc(n1)c1cocc1
• InChI: InChI=1S/C8H6ClNOS/c9-3-7-5-12-8(10-7)6-1-2-11-4-6/h1-2,4-5H,3H2
• InChIKey: DYRZAJBGUCIJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18292162
• PubChem SID: 164328025
• PubChem CID: 50988919

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.465716
• LogD (pH = 7.4): 2.4657676
• Log P: 2.4657683
• Molar Refractivity: 58.2261 cm^3
• Polarizability: 18.962461 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%