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

• ChemBase ID: 101209
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: c1(nccs1)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)c1nccs1
• InChI: InChI=1S/C10H8ClNS/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-6H,7H2
• InChIKey: SWICJACRAPFUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 906352-60-1
• MDL Number: MFCD09025829
• PubChem SID: 162087502
• PubChem CID: 18525728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2435336
• LogD (pH = 7.4): 3.2440443
• Log P: 3.244051
• Molar Refractivity: 66.2349 cm^3
• Polarizability: 22.027967 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%