2-(2H-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole

• ChemBase ID: 26964
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: n1c(scc1CCl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClCc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8ClNO2S/c12-4-8-5-16-11(13-8)7-1-2-9-10(3-7)15-6-14-9/h1-3,5H,4,6H2
• InChIKey: DXTWZFZBGJRQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole; 2-(2H-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD04054556
• PubChem SID: 160990271
• PubChem CID: 17371229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9486487
• LogD (pH = 7.4): 2.948755
• Log P: 2.9487562
• Molar Refractivity: 71.4796 cm^3
• Polarizability: 24.545362 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%