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

• ChemBase ID: 55562
• Molecular Formular: C10H9Cl2NS
• Molecular Mass: 246.15616
• Monoisotopic Mass: 244.98327565
• SMILES: n1c(csc1CCl)c1ccccc1.Cl
• Canonical SMILES: ClCc1scc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H8ClNS.ClH/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H
• InChIKey: YCKSTWGNZKMPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10007498
• PubChem SID: 162060325
• PubChem CID: 24278880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3255045
• LogD (pH = 7.4): 3.3255227
• Log P: 3.325523
• Molar Refractivity: 55.2245 cm^3
• Polarizability: 22.70518 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false