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

• ChemBase ID: 80579
• Molecular Formular: C8H6ClNS2
• Molecular Mass: 215.72294
• Monoisotopic Mass: 214.96301888
• SMILES: n1c(c2cccs2)scc1CCl
• Canonical SMILES: ClCc1csc(n1)c1cccs1
• InChI: InChI=1S/C8H6ClNS2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4H2
• InChIKey: CGJJBHKYGNSTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54679-16-2
• MDL Number: MFCD01571296
• PubChem SID: 162067699
• PubChem CID: 736496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.102645
• LogD (pH = 7.4): 3.1026704
• Log P: 3.102671
• Molar Refractivity: 62.6026 cm^3
• Polarizability: 20.749998 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C; 57 - 59°C
• Hydrophobicity(logP): 3.037

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%