2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 95531
• Molecular Formular: C11H7FN2S
• Molecular Mass: 218.2500832
• Monoisotopic Mass: 218.03139745
• SMILES: n1c(scc1c1ccc(cc1)F)CC#N
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
• InChIKey: NZAVIOLUOHTQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: [4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile; 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• CAS Number: 342405-40-7
• MDL Number: MFCD00107603
• PubChem SID: 162082180
• PubChem CID: 592571

CALCULATED PROPERTIES

• Acid pKa: 11.073109
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8810532
• LogD (pH = 7.4): 2.8809662
• Log P: 2.8810582
• Molar Refractivity: 56.0111 cm^3
• Polarizability: 22.227974 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%