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

• ChemBase ID: 264983
• Molecular Formular: C8H6ClNS2
• Molecular Mass: 215.72294
• Monoisotopic Mass: 214.96301888
• SMILES: c1(nc(cs1)CCl)c1cscc1
• Canonical SMILES: ClCc1csc(n1)c1cscc1
• InChI: InChI=1S/C8H6ClNS2/c9-3-7-5-12-8(10-7)6-1-2-11-4-6/h1-2,4-5H,3H2
• InChIKey: APIQUDKCQIGCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567092
• PubChem SID: 164320893
• PubChem CID: 602107

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1058877
• LogD (pH = 7.4): 3.1059637
• Log P: 3.1059647
• Molar Refractivity: 62.8185 cm^3
• Polarizability: 20.740856 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%