4-(chloromethyl)-2-(4-fluorophenyl)-1,3-thiazole

• ChemBase ID: 26976
• Molecular Formular: C10H7ClFNS
• Molecular Mass: 227.6856832
• Monoisotopic Mass: 226.99717613
• SMILES: n1c(scc1CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFNS/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: HJJPMUWLLCPTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113264-13-4
• MDL Number: MFCD05273594
• PubChem SID: 160990283
• PubChem CID: 2110838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4681106
• LogD (pH = 7.4): 3.4682233
• Log P: 3.4682248
• Molar Refractivity: 65.9291 cm^3
• Polarizability: 21.733208 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%