2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 264249
• Molecular Formular: C11H6F2N2S
• Molecular Mass: 236.2405464
• Monoisotopic Mass: 236.02197564
• SMILES: c1(nc(sc1)CC#N)c1c(F)cccc1F
• Canonical SMILES: N#CCc1scc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C11H6F2N2S/c12-7-2-1-3-8(13)11(7)9-6-16-10(15-9)4-5-14/h1-3,6H,4H2
• InChIKey: DDMZUCDCCOSIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD09945657
• PubChem SID: 164320159
• PubChem CID: 9813445

CALCULATED PROPERTIES

• Acid pKa: 11.038358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0237567
• LogD (pH = 7.4): 3.0236604
• Log P: 3.0237603
• Molar Refractivity: 56.2275 cm^3
• Polarizability: 21.973724 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%