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

• ChemBase ID: 253589
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1(nc(cs1)CCl)c1occc1
• Canonical SMILES: ClCc1csc(n1)c1ccco1
• InChI: InChI=1S/C8H6ClNOS/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4H2
• InChIKey: GGBVJLIWOXIYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13386-49-7
• MDL Number: MFCD07022073
• PubChem SID: 164309499
• PubChem CID: 5303055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.385762
• LogD (pH = 7.4): 2.3857694
• Log P: 2.3857694
• Molar Refractivity: 58.1036 cm^3
• Polarizability: 18.972359 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%