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

• ChemBase ID: 250098
• Molecular Formular: C8H7Cl2NS2
• Molecular Mass: 252.18388
• Monoisotopic Mass: 250.93969659
• SMILES: c1(nc(cs1)CCl)c1cscc1.Cl
• Canonical SMILES: ClCc1csc(n1)c1cscc1.Cl
• InChI: InChI=1S/C8H6ClNS2.ClH/c9-3-7-5-12-8(10-7)6-1-2-11-4-6;/h1-2,4-5H,3H2;1H
• InChIKey: NLGYQFYRSIDLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54747-64-7
• MDL Number: MFCD08447178
• PubChem SID: 164306008
• PubChem CID: 16370769

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: 16 - 18°C
• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%
• Salt Data: HCl