4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxyphenol

• ChemBase ID: 271120
• Molecular Formular: C11H10ClNO2S
• Molecular Mass: 255.7206
• Monoisotopic Mass: 255.01207725
• SMILES: n1c(scc1CCl)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1scc(n1)CCl
• InChI: InChI=1S/C11H10ClNO2S/c1-15-10-4-7(2-3-9(10)14)11-13-8(5-12)6-16-11/h2-4,6,14H,5H2,1H3
• InChIKey: YVNTZIITHJILNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxyphenol
• Synonyms: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxyphenol

Database IDs

• MDL Number: MFCD09049069
• PubChem SID: 164327030
• PubChem CID: 54592575

CALCULATED PROPERTIES

• Acid pKa: 9.266534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8641024
• LogD (pH = 7.4): 2.8584623
• Log P: 2.8642862
• Molar Refractivity: 74.1568 cm^3
• Polarizability: 25.193737 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%