5-(chloromethyl)-2-phenyl-1,3-thiazole

• ChemBase ID: 265312
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: c1(ncc(s1)CCl)c1ccccc1
• Canonical SMILES: ClCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C10H8ClNS/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: JIOYGVBKFKVRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-2-phenyl-1,3-thiazole
• Synonyms: 5-(chloromethyl)-2-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD05266684
• PubChem SID: 164321222
• PubChem CID: 2095675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3762627
• LogD (pH = 7.4): 3.3764875
• Log P: 3.3764904
• Molar Refractivity: 66.019 cm^3
• Polarizability: 22.032604 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%