2-[4-(chloromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 101235
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: c1(nccs1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H8ClNS/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-6H,7H2
• InChIKey: BFAWMDHRKPPXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 906352-61-2
• MDL Number: MFCD09064951
• PubChem SID: 162086737
• PubChem CID: 24229488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2435257
• LogD (pH = 7.4): 3.2440443
• Log P: 3.244051
• Molar Refractivity: 66.2349 cm^3
• Polarizability: 22.027657 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%