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

• ChemBase ID: 262105
• Molecular Formular: C11H10ClNOS
• Molecular Mass: 239.7212
• Monoisotopic Mass: 239.01716263
• SMILES: n1c(scc1CCl)COc1ccccc1
• Canonical SMILES: ClCc1csc(n1)COc1ccccc1
• InChI: InChI=1S/C11H10ClNOS/c12-6-9-8-15-11(13-9)7-14-10-4-2-1-3-5-10/h1-5,8H,6-7H2
• InChIKey: XAXNMFRKMJBTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11178166
• PubChem SID: 164318015
• PubChem CID: 28354774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9406998
• LogD (pH = 7.4): 2.9407206
• Log P: 2.9407208
• Molar Refractivity: 61.0139 cm^3
• Polarizability: 23.897972 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%