2-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetonitrile

• ChemBase ID: 41690
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: c1c(ccc(c1)OCc1sc(nc1)Cl)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H9ClN2OS/c13-12-15-7-11(17-12)8-16-10-3-1-9(2-4-10)5-6-14/h1-4,7H,5,8H2
• InChIKey: XXDMZDMXIZZEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetonitrile; 2-{4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-phenyl}acetonitrile

Database IDs

• CAS Number: 672950-06-0
• MDL Number: MFCD02186594
• PubChem SID: 162046453
• PubChem CID: 3804425

CALCULATED PROPERTIES

• Acid pKa: 14.220985
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.940989
• LogD (pH = 7.4): 2.9409912
• Log P: 2.9409914
• Molar Refractivity: 67.4391 cm^3
• Polarizability: 25.767502 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C; 68-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%