2-(chloromethyl)-1,3-thiazole

• ChemBase ID: 275764
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: n1c(scc1)CCl
• Canonical SMILES: ClCc1nccs1
• InChI: InChI=1S/C4H4ClNS/c5-3-4-6-1-2-7-4/h1-2H,3H2
• InChIKey: ZHAKAIBZKYHXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-1,3-thiazole
• Synonyms: 2-(chloromethyl)-1,3-thiazole; 2-CHLOROMETHYL-THIAZOLE

Database IDs

• CAS Number: 3364-78-1
• MDL Number: MFCD07778428
• PubChem SID: 164331674
• PubChem CID: 14090864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2922535
• LogD (pH = 7.4): 1.2924447
• Log P: 1.2924471
• Molar Refractivity: 30.4603 cm^3
• Polarizability: 11.850019 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%; 98%