4-(chloromethyl)-2-phenyl-1,3-thiazole hydrochloride

• ChemBase ID: 233354
• Molecular Formular: C10H9Cl2NS
• Molecular Mass: 246.15616
• Monoisotopic Mass: 244.98327565
• SMILES: n1c(scc1CCl)c1ccccc1.Cl
• Canonical SMILES: ClCc1csc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H8ClNS.ClH/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H
• InChIKey: ZDBDTEMHILGVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4771-31-7
• MDL Number: MFCD07278753
• PubChem SID: 164289264
• PubChem CID: 16243675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3254151
• LogD (pH = 7.4): 3.3255215
• Log P: 3.325523
• Molar Refractivity: 65.7127 cm^3
• Polarizability: 22.03096 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%
• Salt Data: HCl