2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]acetonitrile

• ChemBase ID: 86529
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: N1=C(c2ccc(cc2)OCC#N)SCC1
• Canonical SMILES: N#CCOc1ccc(cc1)C1=NCCS1
• InChI: InChI=1S/C11H10N2OS/c12-5-7-14-10-3-1-9(2-4-10)11-13-6-8-15-11/h1-4H,6-8H2
• InChIKey: GQEVWXYAFGXFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]acetonitrile
• Synonyms: 2-[4-(4,5-Dihydro-1,3-thiazol-2-yl)phenoxy]acetonitrile

Database IDs

• CAS Number: 175276-95-6
• MDL Number: MFCD00052942
• PubChem SID: 162073645
• PubChem CID: 2799241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6604735
• LogD (pH = 7.4): 1.7140133
• Log P: 1.7147404
• Molar Refractivity: 61.0941 cm^3
• Polarizability: 23.12301 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Toxic