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

• ChemBase ID: 269778
• Molecular Formular: C10H7ClFNS
• Molecular Mass: 227.6856832
• Monoisotopic Mass: 226.99717613
• SMILES: c1(nc(cs1)CCl)c1c(F)cccc1
• Canonical SMILES: ClCc1csc(n1)c1ccccc1F
• InChI: InChI=1S/C10H7ClFNS/c11-5-7-6-14-10(13-7)8-3-1-2-4-9(8)12/h1-4,6H,5H2
• InChIKey: WJTKLJHGGGNKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729635
• PubChem SID: 164325688
• PubChem CID: 15045383

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4681792
• LogD (pH = 7.4): 3.4682243
• Log P: 3.4682248
• Molar Refractivity: 65.9291 cm^3
• Polarizability: 21.743189 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%